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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:00 UTC

Update Date

2021-09-14 15:46:19 UTC

HMDB ID

HMDB0028922

Secondary Accession Numbers

HMDB28922

Metabolite Identification

Common Name

Leucylalanine

Description

Leucylalanine, also known as L-A or leu-ala, 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. Leucylalanine 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 leucylalanine a potential biomarker for the consumption of these foods. Leucylalanine 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 Leucylalanine.

Structure

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

HMDB0028922
     RDKit          3D
Leucylalanine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.9988   -1.0208   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.1493    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    1.2842   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -0.6588    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    0.1343    0.9453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6866    1.4841    0.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -0.4871    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.7015    1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.1981    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -0.4675   -0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3881   -0.5239   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    0.2384    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    1.2534    1.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -0.2565    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -1.0130   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -2.0449   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -0.6044   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.2324    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    1.4801   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    1.4465   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.0102    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -1.7056    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -0.6643   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    0.0601    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.7260   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.1996    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    1.1988   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.4995    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -0.9160   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -1.1987   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    0.4857   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -0.0552   -0.2820 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
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END


  Mrv1652304062013542D          

 14 13  0  0  0  0            999 V2000
10049.509010049.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10050.226010050.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10050.940410049.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10051.654910050.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10052.369310049.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10051.654910050.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.940410048.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10048.795610050.0941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10048.080110049.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.366710050.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10048.795610050.9189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10049.509010048.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.650610049.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.366810050.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028922

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1

> <INCHI_KEY>
HSQGMTRYSIHDAC-BQBZGAKWSA-N

> <FORMULA>
C9H18N2O3

> <MOLECULAR_WEIGHT>
202.254

> <EXACT_MASS>
202.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.70054603430961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.125825740359544

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.0445413214474

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9638636312705313

> <JCHEM_PKA_STRONGEST_BASIC>
8.432608901964988

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
51.4683

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028922
     RDKit          3D
Leucylalanine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.9988   -1.0208   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.1493    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    1.2842   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -0.6588    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    0.1343    0.9453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6866    1.4841    0.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -0.4871    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.7015    1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.1981    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -0.4675   -0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3881   -0.5239   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    0.2384    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    1.2534    1.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -0.2565    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -1.0130   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -2.0449   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -0.6044   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.2324    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    1.4801   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    1.4465   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.0102    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -1.7056    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -0.6643   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    0.0601    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.7260   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.1996    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    1.1988   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.4995    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -0.9160   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -1.1987   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    0.4857   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -0.0552   -0.2820 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
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  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    8759.0838759.407   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8760.4228760.176   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8761.7558759.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8763.0898760.176   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8764.4238759.407   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8763.0898761.715   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8761.7558757.867   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8757.7528760.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8756.4168759.407   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8755.0858760.176   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8757.7528761.715   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8759.0838757.867   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8753.7488759.404   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8755.0858761.719   0.000  0.00  0.00           C+0
CONECT    1    2    8   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    1    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13   14                                                  
CONECT   11    8                                                            
CONECT   12    1                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028922
HETATM    1  C1  UNL     1      -3.999  -1.021  -0.412  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.056  -0.149   0.412  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.226   1.284  -0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.655  -0.659   0.173  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.627   0.134   0.945  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.687   1.484   0.538  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.695  -0.487   0.695  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.822  -1.702   1.035  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.779   0.198   0.113  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.038  -0.468  -0.102  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.388  -0.524  -1.588  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.104   0.238   0.640  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.841   1.253   1.323  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.394  -0.256   0.556  1.00  0.00           O  
HETATM   15  H1  UNL     1      -5.027  -1.013  -0.006  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.592  -2.045  -0.481  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.061  -0.604  -1.448  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.299  -0.232   1.477  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.308   1.480  -0.297  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.621   1.446  -0.955  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.996   2.010   0.769  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.633  -1.706   0.557  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.466  -0.664  -0.899  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.846   0.060   2.031  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.310   1.726  -0.372  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.657   2.200   1.273  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.648   1.199  -0.159  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.976  -1.500   0.245  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.508  -0.916  -2.128  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.255  -1.199  -1.678  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.662   0.486  -1.938  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.957  -0.055  -0.282  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6    7   24
CONECT    6   25   26
CONECT    7    8    8    9
CONECT    9   10   27
CONECT   10   11   12   28
CONECT   11   29   30   31
CONECT   12   13   13   14
CONECT   14   32
END

HMDB0028922
     RDKit          3D
Leucylalanine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.9988   -1.0208   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.1493    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    1.2842   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -0.6588    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    0.1343    0.9453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6866    1.4841    0.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -0.4871    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.7015    1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.1981    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -0.4675   -0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3881   -0.5239   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    0.2384    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    1.2534    1.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -0.2565    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -1.0130   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -2.0449   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -0.6044   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.2324    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    1.4801   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    1.4465   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.0102    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -1.7056    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -0.6643   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    0.0601    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.7260   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.1996    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    1.1988   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.4995    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -0.9160   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -1.1987   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    0.4857   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -0.0552   -0.2820 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
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-A	ChEBI
L-Leu-L-ala	ChEBI
LA	ChEBI
Leucyl-alanine	HMDB
L-a Dipeptide	HMDB
L-Leucyl-L-alanine	HMDB
LA dipeptide	HMDB
Leu-ala	HMDB
Leucine alanine dipeptide	HMDB
Leucine-alanine dipeptide	HMDB
N-L-Leucyl-L-alanine	HMDB
N-Leucylalanine	HMDB
Leucylalanine	ChEBI

Chemical Formula

C₉H₁₈N₂O₃

Average Molecular Weight

202.254

Monoisotopic Molecular Weight

202.131742448

IUPAC Name

(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid

CAS Registry Number

7298-84-2

SMILES

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

InChI Identifier

InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1

InChI Key

HSQGMTRYSIHDAC-BQBZGAKWSA-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
N-acyl-alpha amino acid or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73527 )

Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028922)

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	-2.13	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	20.6 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.1	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	3.96	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	5	ChemAxon
Refractivity	51.47 m³·mol⁻¹	ChemAxon
Polarizability	21.7 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]+	153.092	30932474
DeepCCS	[M-H]-	150.734	30932474
DeepCCS	[M-2H]-	183.651	30932474
DeepCCS	[M+Na]+	159.185	30932474

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.	1.78 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3557 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	229.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1051.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	247.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	288.0 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	296.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	380.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	645.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	262.1 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	888.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	376.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	401.7 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	162.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leucylalanine	CC(C)C[C@H](N)C(=O)N[C@@H](C)C(O)=O	2490.6	Standard polar	33892256
Leucylalanine	CC(C)C[C@H](N)C(=O)N[C@@H](C)C(O)=O	1631.6	Standard non polar	33892256
Leucylalanine	CC(C)C[C@H](N)C(=O)N[C@@H](C)C(O)=O	1670.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leucylalanine,1TMS,isomer #1	CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C	1689.2	Semi standard non polar	33892256
Leucylalanine,1TMS,isomer #2	CC(C)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](C)C(=O)O	1709.4	Semi standard non polar	33892256
Leucylalanine,1TMS,isomer #3	CC(C)C[C@H](N)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C	1698.4	Semi standard non polar	33892256
Leucylalanine,2TMS,isomer #1	CC(C)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C	1769.6	Semi standard non polar	33892256
Leucylalanine,2TMS,isomer #1	CC(C)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C	1737.6	Standard non polar	33892256
Leucylalanine,2TMS,isomer #2	CC(C)C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1693.9	Semi standard non polar	33892256
Leucylalanine,2TMS,isomer #2	CC(C)C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1767.3	Standard non polar	33892256
Leucylalanine,2TMS,isomer #3	CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1879.4	Semi standard non polar	33892256
Leucylalanine,2TMS,isomer #3	CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1779.1	Standard non polar	33892256
Leucylalanine,2TMS,isomer #4	CC(C)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C	1762.4	Semi standard non polar	33892256
Leucylalanine,2TMS,isomer #4	CC(C)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C	1764.7	Standard non polar	33892256
Leucylalanine,3TMS,isomer #1	CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1890.6	Semi standard non polar	33892256
Leucylalanine,3TMS,isomer #1	CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1876.5	Standard non polar	33892256
Leucylalanine,3TMS,isomer #2	CC(C)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1769.4	Semi standard non polar	33892256
Leucylalanine,3TMS,isomer #2	CC(C)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1848.6	Standard non polar	33892256
Leucylalanine,3TMS,isomer #3	CC(C)C[C@@H](C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1895.6	Semi standard non polar	33892256
Leucylalanine,3TMS,isomer #3	CC(C)C[C@@H](C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1906.8	Standard non polar	33892256
Leucylalanine,4TMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1958.8	Semi standard non polar	33892256
Leucylalanine,4TMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1992.6	Standard non polar	33892256
Leucylalanine,1TBDMS,isomer #1	CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C	1933.1	Semi standard non polar	33892256
Leucylalanine,1TBDMS,isomer #2	CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O	1950.5	Semi standard non polar	33892256
Leucylalanine,1TBDMS,isomer #3	CC(C)C[C@H](N)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C	1911.8	Semi standard non polar	33892256
Leucylalanine,2TBDMS,isomer #1	CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2209.5	Semi standard non polar	33892256
Leucylalanine,2TBDMS,isomer #1	CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2149.4	Standard non polar	33892256
Leucylalanine,2TBDMS,isomer #2	CC(C)C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2157.2	Semi standard non polar	33892256
Leucylalanine,2TBDMS,isomer #2	CC(C)C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2179.6	Standard non polar	33892256
Leucylalanine,2TBDMS,isomer #3	CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2324.7	Semi standard non polar	33892256
Leucylalanine,2TBDMS,isomer #3	CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2179.5	Standard non polar	33892256
Leucylalanine,2TBDMS,isomer #4	CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C	2228.4	Semi standard non polar	33892256
Leucylalanine,2TBDMS,isomer #4	CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C	2160.4	Standard non polar	33892256
Leucylalanine,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2571.7	Semi standard non polar	33892256
Leucylalanine,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2446.3	Standard non polar	33892256
Leucylalanine,3TBDMS,isomer #2	CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2442.7	Semi standard non polar	33892256
Leucylalanine,3TBDMS,isomer #2	CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2418.6	Standard non polar	33892256
Leucylalanine,3TBDMS,isomer #3	CC(C)C[C@@H](C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2569.7	Semi standard non polar	33892256
Leucylalanine,3TBDMS,isomer #3	CC(C)C[C@@H](C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2465.5	Standard non polar	33892256
Leucylalanine,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.6	Semi standard non polar	33892256
Leucylalanine,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leucylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucylalanine 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 - Leucylalanine 10V, Positive-QTOF	splash10-000i-9000000000-57e0bc673db843b68262	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucylalanine 20V, Positive-QTOF	splash10-000i-9000000000-9c4912711fb5a72ff0af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucylalanine 30V, Positive-QTOF	splash10-000f-9000000000-8be29611742df0f89b93	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucylalanine 10V, Positive-QTOF	splash10-000i-9000000000-d92d725b01e578391565	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucylalanine 0V, Positive-QTOF	splash10-0udi-0090000000-358cb5d4b4dd0c6d88cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucylalanine 10V, Positive-QTOF	splash10-000i-9000000000-0bdb165d61ab4962274b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucylalanine 0V, Positive-QTOF	splash10-0udi-0090000000-a6bcb8f1301ab785fed3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucylalanine 30V, Positive-QTOF	splash10-0006-9000000000-4127196646bcae50ad93	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucylalanine 40V, Positive-QTOF	splash10-0006-9000000000-66ae66e55829c4899839	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucylalanine 30V, Positive-QTOF	splash10-000f-9000000000-8ec0b8f50a926835df3e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylalanine 10V, Negative-QTOF	splash10-0ue9-2490000000-9dc3cdf47b7f35ad1da1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylalanine 20V, Negative-QTOF	splash10-000i-9300000000-ede4d25762039e20c4dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylalanine 40V, Negative-QTOF	splash10-0006-9000000000-82997a4bb57177bf4d3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylalanine 10V, Positive-QTOF	splash10-0f7c-9130000000-df48a48f5ba316cbd00f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylalanine 20V, Positive-QTOF	splash10-00ko-9000000000-447eefe2d6f7b170e647	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylalanine 40V, Positive-QTOF	splash10-00kf-9000000000-6aac4c77322775945124	2021-09-22	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

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	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	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

FDB111950

KNApSAcK ID

Not Available

Chemspider ID

73739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

81721

PDB ID

Not Available

ChEBI ID

73527

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

Hong L, Turner RT 3rd, Koelsch G, Shin D, Ghosh AK, Tang J: Crystal structure of memapsin 2 (beta-secretase) in complex with an inhibitor OM00-3. Biochemistry. 2002 Sep 10;41(36):10963-7. [PubMed:12206667 ]
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 ]
Wang T, Simbulan-Rosenthal CM, Smulson ME, Chock PB, Yang DC: Polyubiquitylation of PARP-1 through ubiquitin K48 is modulated by activated DNA, NAD+, and dipeptides. J Cell Biochem. 2008 May 1;104(1):318-28. [PubMed:18041763 ]
Kilic N, Kustimur S, Arslan S, Aldemir H: Fluorometric determination of acid proteinase activity in vulvovaginal candidosis. Mycoses. 1996 Sep-Oct;39(9-10):347-51. [PubMed:9009656 ]
Krishnakumar SS, London E: Effect of sequence hydrophobicity and bilayer width upon the minimum length required for the formation of transmembrane helices in membranes. J Mol Biol. 2007 Nov 30;374(3):671-87. Epub 2007 Sep 20. [PubMed:17950311 ]
Bedner M, MacCrehan WA, Helz GR: Making chlorine greener: investigation of alternatives to sulfite for dechlorination. Water Res. 2004 May;38(10):2505-14. [PubMed:15159154 ]
Turner RT 3rd, Koelsch G, Hong L, Castanheira P, Ermolieff J, Ghosh AK, Tang J: Subsite specificity of memapsin 2 (beta-secretase): implications for inhibitor design. Biochemistry. 2001 Aug 28;40(34):10001-6. [PubMed:11513577 ]

Showing metabocard for Leucylalanine (HMDB0028922)

MOL for HMDB0028922 (Leucylalanine)

3D MOL for HMDB0028922 (Leucylalanine)

3D SDF for HMDB0028922 (Leucylalanine)

3D-SDF for HMDB0028922 (Leucylalanine)

PDB for HMDB0028922 (Leucylalanine)

3D PDB for HMDB0028922 (Leucylalanine)

SMILES for HMDB0028922 (Leucylalanine)

INCHI for HMDB0028922 (Leucylalanine)

Structure for HMDB0028922 (Leucylalanine)

3D Structure for HMDB0028922 (Leucylalanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra