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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:07 UTC

Update Date

2022-09-22 18:34:21 UTC

HMDB ID

HMDB0028691

Secondary Accession Numbers

HMDB28691

Metabolite Identification

Common Name

Alanylleucine

Description

Alanylleucine, also known as AL or a-L dipeptide, 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. Alanylleucine 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 alanylleucine a potential biomarker for the consumption of these foods. Alanylleucine 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 Alanylleucine.

Structure

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

HMDB0028691
     RDKit          3D
Alanylleucine
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.9142   -0.1289    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.8902    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.8530   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.7398    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.5680   -0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0148    0.2605   -0.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.8156    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388    1.5976    1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    0.4875   -0.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1561   -0.2092    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -0.4365   -1.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    1.1998   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    1.2791   -2.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    1.7306   -1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    0.8528    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -0.6653    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    0.0029    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -1.9979    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -0.8491   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -1.7447   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.0235   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -1.2459    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.3912   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    1.2666    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.3856   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    1.3866   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    0.1764    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.3095    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -0.0348    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.0405   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -1.3569   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    2.6317   -1.8732 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 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
  9 26  1  6
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END


  Mrv1652304062013192D          

 14 13  0  0  0  0            999 V2000
 2501.3824 2500.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.3824 2501.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0952 2501.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8102 2501.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0952 2502.4691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.3824 2502.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8102 2502.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6676 2499.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9528 2500.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2357 2499.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9528 2501.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0972 2499.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8123 2500.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0972 2499.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028691

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
RDIKFPRVLJLMER-BQBZGAKWSA-N

> <FORMULA>
C9H18N2O3

> <MOLECULAR_WEIGHT>
202.254

> <EXACT_MASS>
202.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.25781058415077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-2.1256977563088677

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.913789637822543

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.959772131956355

> <JCHEM_PKA_STRONGEST_BASIC>
8.38864003784033

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
51.4683

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028691
     RDKit          3D
Alanylleucine
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.9142   -0.1289    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.8902    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.8530   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.7398    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.5680   -0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0148    0.2605   -0.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.8156    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388    1.5976    1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    0.4875   -0.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1561   -0.2092    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -0.4365   -1.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    1.1998   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    1.2791   -2.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    1.7306   -1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    0.8528    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -0.6653    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    0.0029    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -1.9979    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -0.8491   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -1.7447   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.0235   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -1.2459    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.3912   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    1.2666    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.3856   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    1.3866   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    0.1764    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.3095    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -0.0348    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.0405   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -1.3569   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    2.6317   -1.8732 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 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
  9 26  1  6
 10 27  1  0
 10 28  1  0
 10 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    4669.2474667.422   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.2474668.962   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4670.5784669.735   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4671.9124668.962   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4670.5784671.276   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.2474672.044   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4671.9124672.044   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4667.9134666.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4666.5794667.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4665.2404666.653   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4666.5794668.962   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4670.5814666.653   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4671.9164667.422   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4670.5814665.112   0.000  0.00  0.00           O+0
CONECT    1    2    8   12                                                  
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                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028691
HETATM    1  C1  UNL     1       2.914  -0.129   1.691  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.423  -0.890   0.492  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.438  -0.853  -0.603  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.014  -0.740   0.140  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.413   0.568  -0.163  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.015   0.260  -0.462  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.072   0.816   0.278  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.839   1.598   1.225  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.470   0.488  -0.048  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.156  -0.209   1.118  1.00  0.00           C  
HETATM   11  N2  UNL     1      -3.533  -0.436  -1.172  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.991   1.200  -1.351  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.305   1.279  -2.405  1.00  0.00           O  
HETATM   14  O3  UNL     1       2.260   1.731  -1.402  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.343   0.853   1.334  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.785  -0.665   2.123  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.178   0.003   2.481  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.488  -1.998   0.870  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.948  -0.849  -1.590  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.127  -1.745  -0.574  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.132   0.024  -0.561  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.331  -1.246   0.902  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.825  -1.391  -0.778  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.365   1.267   0.702  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.234  -0.386  -1.245  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.079   1.387  -0.326  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.813   0.176   2.096  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.993  -1.310   1.023  1.00  0.00           H  
HETATM   29  H15 UNL     1      -5.239  -0.035   1.019  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.092  -0.040  -2.008  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.125  -1.357  -0.934  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.380   2.632  -1.873  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   12   24
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    9   10   11   26
CONECT   10   27   28   29
CONECT   11   30   31
CONECT   12   13   13   14
CONECT   14   32
END

HMDB0028691
     RDKit          3D
Alanylleucine
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.9142   -0.1289    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.8902    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.8530   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.7398    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.5680   -0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0148    0.2605   -0.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.8156    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388    1.5976    1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    0.4875   -0.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1561   -0.2092    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -0.4365   -1.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    1.1998   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    1.2791   -2.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    1.7306   -1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    0.8528    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -0.6653    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    0.0029    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -1.9979    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -0.8491   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -1.7447   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.0235   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -1.2459    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.3912   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    1.2666    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.3856   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    1.3866   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    0.1764    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.3095    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -0.0348    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.0405   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -1.3569   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    2.6317   -1.8732 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 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
  9 26  1  6
 10 27  1  0
 10 28  1  0
 10 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
AL	ChEBI
Alanyl-leucine	ChEBI
L-Ala-L-leu	ChEBI
N-L-Alanyl-L-leucine	ChEBI
a-L Dipeptide	HMDB
AL dipeptide	HMDB
Ala-leu	HMDB
Alanine leucine dipeptide	HMDB
Alanine-leucine dipeptide	HMDB
H-Ala-leu-OH	HMDB
L-Alanyl-L-leucine	HMDB
N-Alanylleucine	HMDB
NSC 89609	HMDB
Alanylleucine	ChEBI

Chemical Formula

C₉H₁₈N₂O₃

Average Molecular Weight

202.254

Monoisotopic Molecular Weight

202.131742448

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanoic acid

CAS Registry Number

3303-34-2

SMILES

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

InChI Identifier

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

InChI Key

RDIKFPRVLJLMER-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
Leucine or derivatives
N-acyl-alpha-amino acid
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:73770 )

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	-2.13	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	27.4 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.1	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	3.96	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	5	ChemAxon
Refractivity	51.47 m³·mol⁻¹	ChemAxon
Polarizability	21.26 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]+	152.881	30932474
DeepCCS	[M-H]-	150.523	30932474
DeepCCS	[M-2H]-	183.491	30932474
DeepCCS	[M+Na]+	158.974	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.	1.63 minutes	32390414
Predicted by Siyang on May 30, 2022	10.238 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.36 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	210.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1043.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	241.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	87.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.0 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	288.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	333.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	653.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	269.9 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	964.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	363.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	367.1 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	142.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylleucine	CC(C)C[C@H](NC(=O)[C@H](C)N)C(O)=O	2670.0	Standard polar	33892256
Alanylleucine	CC(C)C[C@H](NC(=O)[C@H](C)N)C(O)=O	1615.9	Standard non polar	33892256
Alanylleucine	CC(C)C[C@H](NC(=O)[C@H](C)N)C(O)=O	1663.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylleucine,1TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](C)(C)C	1658.6	Semi standard non polar	33892256
Alanylleucine,1TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O	1708.9	Semi standard non polar	33892256
Alanylleucine,1TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](C)N)[Si](C)(C)C	1679.2	Semi standard non polar	33892256
Alanylleucine,2TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1759.0	Semi standard non polar	33892256
Alanylleucine,2TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1746.8	Standard non polar	33892256
Alanylleucine,2TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2228.5	Standard polar	33892256
Alanylleucine,2TMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	1688.9	Semi standard non polar	33892256
Alanylleucine,2TMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	1781.7	Standard non polar	33892256
Alanylleucine,2TMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	2481.0	Standard polar	33892256
Alanylleucine,2TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1750.9	Semi standard non polar	33892256
Alanylleucine,2TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1787.1	Standard non polar	33892256
Alanylleucine,2TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	2201.4	Standard polar	33892256
Alanylleucine,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1876.0	Semi standard non polar	33892256
Alanylleucine,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1799.9	Standard non polar	33892256
Alanylleucine,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2424.2	Standard polar	33892256
Alanylleucine,3TMS,isomer #1	CC(C)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	1776.6	Semi standard non polar	33892256
Alanylleucine,3TMS,isomer #1	CC(C)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	1854.3	Standard non polar	33892256
Alanylleucine,3TMS,isomer #1	CC(C)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	1962.1	Standard polar	33892256
Alanylleucine,3TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1893.6	Semi standard non polar	33892256
Alanylleucine,3TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1885.7	Standard non polar	33892256
Alanylleucine,3TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2108.4	Standard polar	33892256
Alanylleucine,3TMS,isomer #3	CC(C)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	1879.7	Semi standard non polar	33892256
Alanylleucine,3TMS,isomer #3	CC(C)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	1925.0	Standard non polar	33892256
Alanylleucine,3TMS,isomer #3	CC(C)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	2131.0	Standard polar	33892256
Alanylleucine,4TMS,isomer #1	CC(C)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	1940.6	Semi standard non polar	33892256
Alanylleucine,4TMS,isomer #1	CC(C)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	1999.7	Standard non polar	33892256
Alanylleucine,4TMS,isomer #1	CC(C)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	1906.4	Standard polar	33892256
Alanylleucine,1TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](C)(C)C(C)(C)C	1905.0	Semi standard non polar	33892256
Alanylleucine,1TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O	1947.3	Semi standard non polar	33892256
Alanylleucine,1TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	1893.4	Semi standard non polar	33892256
Alanylleucine,2TBDMS,isomer #1	CC(C)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	2198.9	Semi standard non polar	33892256
Alanylleucine,2TBDMS,isomer #1	CC(C)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	2151.7	Standard non polar	33892256
Alanylleucine,2TBDMS,isomer #1	CC(C)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	2393.0	Standard polar	33892256
Alanylleucine,2TBDMS,isomer #2	CC(C)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	2144.3	Semi standard non polar	33892256
Alanylleucine,2TBDMS,isomer #2	CC(C)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	2164.7	Standard non polar	33892256
Alanylleucine,2TBDMS,isomer #2	CC(C)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	2576.4	Standard polar	33892256
Alanylleucine,2TBDMS,isomer #3	CC(C)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	2221.1	Semi standard non polar	33892256
Alanylleucine,2TBDMS,isomer #3	CC(C)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	2170.4	Standard non polar	33892256
Alanylleucine,2TBDMS,isomer #3	CC(C)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	2389.6	Standard polar	33892256
Alanylleucine,2TBDMS,isomer #4	CC(C)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	2327.4	Semi standard non polar	33892256
Alanylleucine,2TBDMS,isomer #4	CC(C)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	2199.4	Standard non polar	33892256
Alanylleucine,2TBDMS,isomer #4	CC(C)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	2504.8	Standard polar	33892256
Alanylleucine,3TBDMS,isomer #1	CC(C)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	2456.7	Semi standard non polar	33892256
Alanylleucine,3TBDMS,isomer #1	CC(C)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	2422.7	Standard non polar	33892256
Alanylleucine,3TBDMS,isomer #1	CC(C)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	2363.3	Standard polar	33892256
Alanylleucine,3TBDMS,isomer #2	CC(C)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	2574.7	Semi standard non polar	33892256
Alanylleucine,3TBDMS,isomer #2	CC(C)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	2444.9	Standard non polar	33892256
Alanylleucine,3TBDMS,isomer #2	CC(C)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	2414.4	Standard polar	33892256
Alanylleucine,3TBDMS,isomer #3	CC(C)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	2562.0	Semi standard non polar	33892256
Alanylleucine,3TBDMS,isomer #3	CC(C)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	2475.6	Standard non polar	33892256
Alanylleucine,3TBDMS,isomer #3	CC(C)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	2432.9	Standard polar	33892256
Alanylleucine,4TBDMS,isomer #1	CC(C)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	2813.3	Semi standard non polar	33892256
Alanylleucine,4TBDMS,isomer #1	CC(C)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	2719.2	Standard non polar	33892256
Alanylleucine,4TBDMS,isomer #1	CC(C)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	2389.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 10V, Positive-QTOF	splash10-0udr-6970000000-61106939971cf9da375b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 20V, Positive-QTOF	splash10-0006-9100000000-06b44d8c971158a74cc8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 40V, Positive-QTOF	splash10-0a4i-9000000000-032013a4cdb3d8cb3e93	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 10V, Negative-QTOF	splash10-0udi-0590000000-2d53e6030fff7d247fb2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 20V, Negative-QTOF	splash10-0kar-4920000000-62442d0ef8770ae2c9c5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 40V, Negative-QTOF	splash10-00el-9200000000-8557408f635a371d1298	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 10V, Positive-QTOF	splash10-0zgr-2930000000-95fdd894fc71e21ac504	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 20V, Positive-QTOF	splash10-0019-9600000000-dfacf0bc9b41fec263eb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 40V, Positive-QTOF	splash10-0006-9000000000-b601afc30be99c173327	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 10V, Negative-QTOF	splash10-001i-0920000000-1ef46f3453dfcb370fe9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 20V, Negative-QTOF	splash10-001i-1900000000-75eab1e97e3504627a62	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylleucine 40V, Negative-QTOF	splash10-0006-9200000000-3f37e34cbcbdf745cca8	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Saliva
Urine

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
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	29808030	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
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	25037050	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
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

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 ]
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 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111750

KNApSAcK ID

C00060664

Chemspider ID

87401

KEGG Compound ID

Not Available

BioCyc ID

CPD-13398

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

96801

PDB ID

Not Available

ChEBI ID

73770

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

Kano K, Hasegawa H, Miyamura M: Chiral recognition of dipeptide methyl esters by an anionic beta-cyclodextrin. Chirality. 2001 Aug;13(8):474-82. [PubMed:11466771 ]
Skryzdlo-Radomanska B, Pollard H, Schabowski J, Radwan P, Celinski K, Pokora J, Gespach C: [Activity of enkephalinase (EC.3.4.24.11). Neutral endopeptidase (NEP)in human digestive tract epithelial cells]. Wiad Lek. 1994 Jan-Feb;47(1-2):13-7. [PubMed:8030341 ]

Showing metabocard for Alanylleucine (HMDB0028691)

MOL for HMDB0028691 (Alanylleucine)

3D MOL for HMDB0028691 (Alanylleucine)

3D SDF for HMDB0028691 (Alanylleucine)

3D-SDF for HMDB0028691 (Alanylleucine)

PDB for HMDB0028691 (Alanylleucine)

3D PDB for HMDB0028691 (Alanylleucine)

SMILES for HMDB0028691 (Alanylleucine)

INCHI for HMDB0028691 (Alanylleucine)

Structure for HMDB0028691 (Alanylleucine)

3D Structure for HMDB0028691 (Alanylleucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra