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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:22 UTC

Update Date

2022-09-22 18:34:21 UTC

HMDB ID

HMDB0028757

Secondary Accession Numbers

HMDB28757

Metabolite Identification

Common Name

Aspartyl-Leucine

Description

Aspartyl-Leucine is a dipeptide composed of aspartate 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. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028757
     RDKit          3D
Aspartyl-Leucine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.4825   -0.8999   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.3794    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    1.4657    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    0.8028    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.2036    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.3562    0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.2716   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -1.3474   -1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.2557   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.2140   -2.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -0.2843   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.1003    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.6326    1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.5899    1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.5243    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -0.3099    2.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -1.0717    2.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.8061    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -0.9404   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -0.8311   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    0.2977    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415    1.1875    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    2.4036    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    1.5418   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    0.9839   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    1.7382    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -1.1427   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.2550    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.3489   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -1.2504   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    0.1073   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    0.2384   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.3734   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.3437    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.0924    2.6371 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END


  Mrv1652304062013302D          

 17 16  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028757

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(N)CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)

> <INCHI_KEY>
ZVDPYSVOZFINEE-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O5

> <MOLECULAR_WEIGHT>
246.2603

> <EXACT_MASS>
246.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.509456833096465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carboxypropanamido)-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.83

> <JCHEM_LOGP>
-3.0765010979054668

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.039209949210094

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3252262564928046

> <JCHEM_PKA_STRONGEST_BASIC>
8.526500077536676

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
57.50370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carboxypropanamido)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028757
     RDKit          3D
Aspartyl-Leucine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.4825   -0.8999   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.3794    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    1.4657    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    0.8028    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.2036    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.3562    0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.2716   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -1.3474   -1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.2557   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.2140   -2.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -0.2843   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.1003    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.6326    1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.5899    1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.5243    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -0.3099    2.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -1.0717    2.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.8061    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -0.9404   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -0.8311   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    0.2977    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415    1.1875    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    2.4036    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    1.5418   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    0.9839   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    1.7382    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -1.1427   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.2550    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.3489   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -1.2504   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    0.1073   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    0.2384   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.3734   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.3437    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.0924    2.6371 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.265   2.461   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.930   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028757
HETATM    1  C1  UNL     1      -3.483  -0.900  -0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.036   0.379   0.559  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.993   1.466   0.040  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.665   0.803   0.155  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.585  -0.204   0.480  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.699   0.356   0.024  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.481  -0.272  -0.954  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.039  -1.347  -1.446  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.754   0.256  -1.421  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.874  -0.214  -2.835  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.982  -0.284  -0.756  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.148  -0.100   0.665  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.178  -0.633   1.229  1.00  0.00           O  
HETATM   14  O3  UNL     1       3.321   0.590   1.500  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.500  -0.524   1.902  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.552  -0.310   2.537  1.00  0.00           O  
HETATM   17  O5  UNL     1      -1.559  -1.072   2.607  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.026  -1.806   0.321  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.595  -0.940  -0.004  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.298  -0.831  -1.210  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.187   0.298   1.646  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.041   1.188   0.241  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.710   2.404   0.553  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.780   1.542  -1.046  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.640   0.984  -0.932  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.389   1.738   0.709  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.738  -1.143  -0.093  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.015   1.255   0.434  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.730   1.349  -1.472  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.950  -1.250  -2.785  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.036   0.107  -3.367  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.852   0.238  -1.269  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.067  -1.373  -1.008  1.00  0.00           H  
HETATM   34  H17 UNL     1       3.213   0.344   2.464  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.663  -2.092   2.637  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5   25   26
CONECT    5    6   15   27
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    9   10   11   29
CONECT   10   30   31
CONECT   11   12   32   33
CONECT   12   13   13   14
CONECT   14   34
CONECT   15   16   16   17
CONECT   17   35
END

HMDB0028757
     RDKit          3D
Aspartyl-Leucine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.4825   -0.8999   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.3794    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    1.4657    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    0.8028    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.2036    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.3562    0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.2716   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -1.3474   -1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.2557   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.2140   -2.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -0.2843   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.1003    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.6326    1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.5899    1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.5243    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -0.3099    2.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -1.0717    2.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.8061    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -0.9404   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -0.8311   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    0.2977    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415    1.1875    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    2.4036    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    1.5418   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    0.9839   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    1.7382    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -1.1427   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.2550    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.3489   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -1.2504   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    0.1073   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    0.2384   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.3734   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.3437    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.0924    2.6371 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asp-leu	HMDB
Aspartate leucine dipeptide	HMDB
Aspartate-leucine dipeptide	HMDB
Aspartylleucine	HMDB
D-L Dipeptide	HMDB
DL Dipeptide	HMDB
L-Aspartyl-L-leucine	HMDB
2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]-4-methylpentanoate	HMDB

Chemical Formula

C₁₀H₁₈N₂O₅

Average Molecular Weight

246.2603

Monoisotopic Molecular Weight

246.121571696

IUPAC Name

2-(2-amino-3-carboxypropanamido)-4-methylpentanoic acid

Traditional Name

2-(2-amino-3-carboxypropanamido)-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(N)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)

InChI Key

ZVDPYSVOZFINEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028757)

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	-2.88	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.83 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	57.5 m³·mol⁻¹	ChemAxon
Polarizability	24.51 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
DarkChem	[M+H]+	156.659	31661259
DarkChem	[M-H]-	156.602	31661259
DeepCCS	[M+H]+	160.42	30932474
DeepCCS	[M-H]-	157.461	30932474
DeepCCS	[M-2H]-	192.38	30932474
DeepCCS	[M+Na]+	168.575	30932474
AllCCS	[M+H]+	156.7	32859911
AllCCS	[M+H-H2O]+	153.5	32859911
AllCCS	[M+NH4]+	159.6	32859911
AllCCS	[M+Na]+	160.5	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	156.0	32859911
AllCCS	[M+HCOO]-	157.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.47 minutes	32390414
Predicted by Siyang on May 30, 2022	10.348 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	342.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	764.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	234.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	66.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	299.0 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	273.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	648.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	620.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	170.3 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	935.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	197.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	431.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	299.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Leucine	CC(C)CC(NC(=O)C(N)CC(O)=O)C(O)=O	3158.5	Standard polar	33892256
Aspartyl-Leucine	CC(C)CC(NC(=O)C(N)CC(O)=O)C(O)=O	1804.6	Standard non polar	33892256
Aspartyl-Leucine	CC(C)CC(NC(=O)C(N)CC(O)=O)C(O)=O	2092.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Leucine,1TMS,isomer #1	CC(C)CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O	2070.0	Semi standard non polar	33892256
Aspartyl-Leucine,1TMS,isomer #2	CC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C	2031.0	Semi standard non polar	33892256
Aspartyl-Leucine,1TMS,isomer #3	CC(C)CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O	2094.2	Semi standard non polar	33892256
Aspartyl-Leucine,1TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2099.4	Semi standard non polar	33892256
Aspartyl-Leucine,2TMS,isomer #1	CC(C)CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2056.7	Semi standard non polar	33892256
Aspartyl-Leucine,2TMS,isomer #2	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2111.9	Semi standard non polar	33892256
Aspartyl-Leucine,2TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2082.3	Semi standard non polar	33892256
Aspartyl-Leucine,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2092.2	Semi standard non polar	33892256
Aspartyl-Leucine,2TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2088.9	Semi standard non polar	33892256
Aspartyl-Leucine,2TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2173.4	Semi standard non polar	33892256
Aspartyl-Leucine,2TMS,isomer #7	CC(C)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2251.2	Semi standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #1	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2086.9	Semi standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #1	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2141.9	Standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2057.2	Semi standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2122.6	Standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2134.6	Semi standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2180.3	Standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #4	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2271.8	Semi standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #4	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2215.2	Standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2144.9	Semi standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2161.8	Standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #6	CC(C)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2258.9	Semi standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #6	CC(C)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2213.7	Standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2296.9	Semi standard non polar	33892256
Aspartyl-Leucine,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2238.8	Standard non polar	33892256
Aspartyl-Leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2122.8	Semi standard non polar	33892256
Aspartyl-Leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2222.4	Standard non polar	33892256
Aspartyl-Leucine,4TMS,isomer #2	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2217.0	Semi standard non polar	33892256
Aspartyl-Leucine,4TMS,isomer #2	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2271.5	Standard non polar	33892256
Aspartyl-Leucine,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2266.6	Semi standard non polar	33892256
Aspartyl-Leucine,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2309.2	Standard non polar	33892256
Aspartyl-Leucine,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2293.1	Semi standard non polar	33892256
Aspartyl-Leucine,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2289.4	Standard non polar	33892256
Aspartyl-Leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2291.9	Semi standard non polar	33892256
Aspartyl-Leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2360.7	Standard non polar	33892256
Aspartyl-Leucine,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2302.9	Semi standard non polar	33892256
Aspartyl-Leucine,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2283.2	Semi standard non polar	33892256
Aspartyl-Leucine,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O	2316.8	Semi standard non polar	33892256
Aspartyl-Leucine,1TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2326.5	Semi standard non polar	33892256
Aspartyl-Leucine,2TBDMS,isomer #1	CC(C)CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2508.3	Semi standard non polar	33892256
Aspartyl-Leucine,2TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2570.4	Semi standard non polar	33892256
Aspartyl-Leucine,2TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2538.0	Semi standard non polar	33892256
Aspartyl-Leucine,2TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2563.5	Semi standard non polar	33892256
Aspartyl-Leucine,2TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2540.9	Semi standard non polar	33892256
Aspartyl-Leucine,2TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2605.7	Semi standard non polar	33892256
Aspartyl-Leucine,2TBDMS,isomer #7	CC(C)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2677.6	Semi standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2756.7	Semi standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2667.3	Standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.7	Semi standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2662.1	Standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2809.8	Semi standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2683.0	Standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2939.2	Semi standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2723.4	Standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2813.0	Semi standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2678.0	Standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC(=O)O)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	2922.9	Semi standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC(=O)O)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	2704.3	Standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.2	Semi standard non polar	33892256
Aspartyl-Leucine,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2709.9	Standard non polar	33892256
Aspartyl-Leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2974.4	Semi standard non polar	33892256
Aspartyl-Leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2909.8	Standard non polar	33892256
Aspartyl-Leucine,4TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)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	3132.5	Semi standard non polar	33892256
Aspartyl-Leucine,4TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)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	2940.2	Standard non polar	33892256
Aspartyl-Leucine,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.6	Semi standard non polar	33892256
Aspartyl-Leucine,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.0	Standard non polar	33892256
Aspartyl-Leucine,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.4	Semi standard non polar	33892256
Aspartyl-Leucine,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2946.6	Standard non polar	33892256
Aspartyl-Leucine,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.2	Semi standard non polar	33892256
Aspartyl-Leucine,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3189.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Leucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9210000000-668196f06b53d95bb041	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Leucine GC-MS (2 TMS) - 70eV, Positive	splash10-03di-5912000000-7b2e28c17f4b680b53d5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Leucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Leucine 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 - Aspartyl-Leucine 10V, Positive-QTOF	splash10-004i-2190000000-7ab1a6aa2214b79d6908	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 20V, Positive-QTOF	splash10-0079-9320000000-d79e92549d340b666cc2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 40V, Positive-QTOF	splash10-006x-9000000000-63215f09b38f7edc5519	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 10V, Negative-QTOF	splash10-0f6t-0290000000-e3cb5b12b9cacb58cfcf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 20V, Negative-QTOF	splash10-0f89-1950000000-50d353642d7a3579e1cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 40V, Negative-QTOF	splash10-01q9-9700000000-9090a1ce32592b142f06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 10V, Positive-QTOF	splash10-0002-1190000000-24d98f591d79144af28a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 20V, Positive-QTOF	splash10-0019-9800000000-69c890246fd48d510832	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 40V, Positive-QTOF	splash10-01b9-9400000000-492c6ca00509e5c05e71	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 10V, Negative-QTOF	splash10-001i-0960000000-9b4640f64fc6275394f4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 20V, Negative-QTOF	splash10-001i-1900000000-8c7141ffe41e4a1e707f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Leucine 40V, Negative-QTOF	splash10-01qc-9400000000-8eb365a6c5e441a76bfe	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
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	Children (6 - 18 years old)	Not Specified	Normal	27609529	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	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	27275383	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Crohns disease	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Ulcerative colitis	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Unclassified IBD	27609529	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
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
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 ]
Crohn's disease
Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Ulcerative colitis
Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]

Associated OMIM IDs

114500 (Colorectal cancer)
266600 (Crohn's disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111811

KNApSAcK ID

Not Available

Chemspider ID

295006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

332962

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Aspartyl-Leucine (HMDB0028757)

MOL for HMDB0028757 (Aspartyl-Leucine)

3D MOL for HMDB0028757 (Aspartyl-Leucine)

3D SDF for HMDB0028757 (Aspartyl-Leucine)

3D-SDF for HMDB0028757 (Aspartyl-Leucine)

PDB for HMDB0028757 (Aspartyl-Leucine)

3D PDB for HMDB0028757 (Aspartyl-Leucine)

SMILES for HMDB0028757 (Aspartyl-Leucine)

INCHI for HMDB0028757 (Aspartyl-Leucine)

Structure for HMDB0028757 (Aspartyl-Leucine)

3D Structure for HMDB0028757 (Aspartyl-Leucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra