MiMeDB: Showing metabocard for Alanylleucine (MMDBc0000466)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:38:24 UTC

Update Date

2024-04-30 19:32:29 UTC

Metabolite ID

MMDBc0000466

Metabolite Identification

Common Name

Alanylleucine

Description

Alanylleucine is a dipeptide composed of alanine and leucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

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>
MMDBc0000466

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₉H₁₈N₂O₃

Average Mass

202.254

Monoisotopic Mass

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

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-6970000000-61106939971cf9da375b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-06b44d8c971158a74cc8	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-032013a4cdb3d8cb3e93	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0590000000-2d53e6030fff7d247fb2	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kar-4920000000-62442d0ef8770ae2c9c5	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00el-9200000000-8557408f635a371d1298	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zgr-2930000000-95fdd894fc71e21ac504	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-9600000000-dfacf0bc9b41fec263eb	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b601afc30be99c173327	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0920000000-1ef46f3453dfcb370fe9	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-75eab1e97e3504627a62	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-3f37e34cbcbdf745cca8	2021-10-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0004268	5-Ht-Moduline	L-Leucyl-L-Serine	Not Available		VMH	10440096

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human stool; Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0028691

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

References

Synthesis Reference

Not Available

General References

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 ]
Kano K, Hasegawa H, Miyamura M: Chiral recognition of dipeptide methyl esters by an anionic beta-cyclodextrin. Chirality. 2001 Aug;13(8):474-82. doi: 10.1002/chir.1064. [PubMed:11466771 ]

Showing metabocard for Alanylleucine (MMDBc0000466)

MOL for #<Metabolite:0x00007fdb7045e978>

3D MOL for #<Metabolite:0x00007fdb7045e978>

3D SDF for #<Metabolite:0x00007fdb7045e978>

3D-SDF for #<Metabolite:0x00007fdb7045e978>

PDB for #<Metabolite:0x00007fdb7045e978>

3D PDB for #<Metabolite:0x00007fdb7045e978>

SMILES for #<Metabolite:0x00007fdb7045e978>

INCHI for #<Metabolite:0x00007fdb7045e978>

Structure for #<Metabolite:0x00007fdb7045e978>

3D Structure for #<Metabolite:0x00007fdb7045e978>