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

Functional Ontology

Physical Properties

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

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Alanylleucine (MMDBc0000466)

MOL for #<Metabolite:0x00007fb809387b60>

3D MOL for #<Metabolite:0x00007fb809387b60>

3D SDF for #<Metabolite:0x00007fb809387b60>

3D-SDF for #<Metabolite:0x00007fb809387b60>

PDB for #<Metabolite:0x00007fb809387b60>

3D PDB for #<Metabolite:0x00007fb809387b60>

SMILES for #<Metabolite:0x00007fb809387b60>

INCHI for #<Metabolite:0x00007fb809387b60>

Structure for #<Metabolite:0x00007fb809387b60>

3D Structure for #<Metabolite:0x00007fb809387b60>