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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:17 UTC

Update Date

2021-09-14 15:46:12 UTC

HMDB ID

HMDB0028735

Secondary Accession Numbers

HMDB28735

Metabolite Identification

Common Name

Asparaginyl-Leucine

Description

Asparaginyl-Leucine is a dipeptide composed of asparagine 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

HMDB0028735
     RDKit          3D
Asparaginyl-Leucine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.1697    1.8192   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.4791   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -0.5083   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    0.2710   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    0.4731    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.1600    0.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -0.9758    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -1.7651    1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -1.2547    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -2.4256    2.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -1.6723    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -0.6678   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    0.4495   -1.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.7973   -1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    1.7785    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.4652    1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    2.4275    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    2.6732   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    1.9154   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224    2.0210   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    0.1439   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -0.5307   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -1.5107   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.0555    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -0.8190   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.8126   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -0.2815    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.8359    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.3828    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -3.2489    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3940    3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -1.8218    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -2.6745   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.9970   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    0.6353   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    3.4289    1.5038 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  1  0
 12 14  2  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
 13 34  1  0
 13 35  1  0
 17 36  1  0
M  END

  Mrv1652304062013272D          

 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 N   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>
HMDB0028735

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O4/c1-5(2)3-7(10(16)17)13-9(15)6(11)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)

> <INCHI_KEY>
HXWUJJADFMXNKA-UHFFFAOYSA-N

> <FORMULA>
C10H19N3O4

> <MOLECULAR_WEIGHT>
245.2756

> <EXACT_MASS>
245.137556111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.901749049231505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-3.574143885956874

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.64215093445491

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.717328555467053

> <JCHEM_PKA_STRONGEST_BASIC>
7.3468045286838155

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
59.32590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028735
     RDKit          3D
Asparaginyl-Leucine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.1697    1.8192   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.4791   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -0.5083   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    0.2710   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    0.4731    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.1600    0.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -0.9758    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -1.7651    1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -1.2547    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -2.4256    2.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -1.6723    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -0.6678   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    0.4495   -1.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.7973   -1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    1.7785    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.4652    1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    2.4275    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    2.6732   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    1.9154   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224    2.0210   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    0.1439   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -0.5307   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -1.5107   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.0555    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -0.8190   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.8126   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -0.2815    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.8359    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.3828    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -3.2489    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3940    3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -1.8218    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -2.6745   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.9970   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    0.6353   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    3.4289    1.5038 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  1  0
 12 14  2  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
 13 34  1  0
 13 35  1  0
 17 36  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  N   UNK     0      14.932   2.461   0.000  0.00  0.00           N+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    HMDB0028735
HETATM    1  C1  UNL     1      -3.170   1.819  -1.218  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.557   0.479  -1.327  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.533  -0.508  -0.647  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.188   0.271  -0.842  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.830   0.473   0.569  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.629   0.160   0.631  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.099  -0.976   1.334  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.317  -1.765   1.936  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.543  -1.255   1.374  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.736  -2.426   2.251  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.118  -1.672   0.042  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.960  -0.668  -1.027  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.864   0.450  -1.125  1.00  0.00           N  
HETATM   14  O2  UNL     1       2.026  -0.797  -1.853  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.969   1.778   1.177  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.056   2.465   1.548  1.00  0.00           O  
HETATM   17  O4  UNL     1      -2.176   2.428   1.432  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.439   2.673  -1.211  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.980   1.915  -0.472  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.722   2.021  -2.200  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.618   0.144  -2.414  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.442  -0.531  -1.273  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.052  -1.511  -0.518  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.771  -0.055   0.338  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.933  -0.819  -1.067  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.491   0.813  -1.541  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.337  -0.281   1.206  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.237   0.836   0.133  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.105  -0.383   1.780  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.439  -3.249   1.648  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.063  -2.394   3.056  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.215  -1.822   0.209  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.736  -2.675  -0.249  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.068   0.997  -0.266  1.00  0.00           H  
HETATM   35  H18 UNL     1       4.261   0.635  -2.071  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.263   3.429   1.504  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   14   14
CONECT   13   34   35
CONECT   15   16   16   17
CONECT   17   36
END

HMDB0028735
     RDKit          3D
Asparaginyl-Leucine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.1697    1.8192   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.4791   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -0.5083   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    0.2710   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    0.4731    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.1600    0.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -0.9758    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -1.7651    1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -1.2547    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -2.4256    2.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -1.6723    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -0.6678   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    0.4495   -1.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.7973   -1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    1.7785    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.4652    1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    2.4275    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    2.6732   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    1.9154   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224    2.0210   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    0.1439   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -0.5307   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -1.5107   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.0555    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -0.8190   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.8126   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -0.2815    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.8359    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.3828    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -3.2489    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3940    3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -1.8218    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -2.6745   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.9970   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    0.6353   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    3.4289    1.5038 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  1  0
 12 14  2  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
 13 34  1  0
 13 35  1  0
 17 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asn-leu	HMDB
Asparagine leucine dipeptide	HMDB
Asparagine-leucine dipeptide	HMDB
Asparaginylleucine	HMDB
L-Asparaginyl-L-leucine	HMDB
N-L Dipeptide	HMDB
NL Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-methylpentanoate	HMDB

Chemical Formula

C₁₀H₁₉N₃O₄

Average Molecular Weight

245.2756

Monoisotopic Molecular Weight

245.137556111

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H19N3O4/c1-5(2)3-7(10(16)17)13-9(15)6(11)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028735)

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	-3.57	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.5 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	59.33 m³·mol⁻¹	ChemAxon
Polarizability	24.9 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]+	156.775	31661259
DarkChem	[M-H]-	156.246	31661259
DeepCCS	[M+H]+	160.505	30932474
DeepCCS	[M-H]-	157.746	30932474
DeepCCS	[M-2H]-	192.444	30932474
DeepCCS	[M+Na]+	168.595	30932474
AllCCS	[M+H]+	156.7	32859911
AllCCS	[M+H-H2O]+	153.5	32859911
AllCCS	[M+NH4]+	159.6	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	155.8	32859911
AllCCS	[M+Na-2H]-	156.6	32859911
AllCCS	[M+HCOO]-	157.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Leucine	CC(C)CC(NC(=O)C(N)CC(N)=O)C(O)=O	3003.0	Standard polar	33892256
Asparaginyl-Leucine	CC(C)CC(NC(=O)C(N)CC(N)=O)C(O)=O	1874.1	Standard non polar	33892256
Asparaginyl-Leucine	CC(C)CC(NC(=O)C(N)CC(N)=O)C(O)=O	2252.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Leucine,1TMS,isomer #1	CC(C)CC(NC(=O)C(N)CC(N)=O)C(=O)O[Si](C)(C)C	2134.9	Semi standard non polar	33892256
Asparaginyl-Leucine,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O	2204.0	Semi standard non polar	33892256
Asparaginyl-Leucine,1TMS,isomer #3	CC(C)CC(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O	2237.8	Semi standard non polar	33892256
Asparaginyl-Leucine,1TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2181.8	Semi standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #1	CC(C)CC(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2208.7	Semi standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #1	CC(C)CC(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2121.3	Standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #2	CC(C)CC(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2226.0	Semi standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #2	CC(C)CC(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2165.5	Standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2174.4	Semi standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2090.1	Standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2295.5	Semi standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2224.2	Standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2264.3	Semi standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2137.7	Standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2365.0	Semi standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2211.6	Standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2232.6	Semi standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2184.8	Standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #8	CC(C)CC(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2341.3	Semi standard non polar	33892256
Asparaginyl-Leucine,2TMS,isomer #8	CC(C)CC(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2227.4	Standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #1	CC(C)CC(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2270.2	Semi standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #1	CC(C)CC(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2265.9	Standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #10	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2311.1	Semi standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #10	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2308.4	Standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2211.4	Semi standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2193.0	Standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #3	CC(C)CC(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2363.4	Semi standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #3	CC(C)CC(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2258.5	Standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2197.2	Semi standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2238.0	Standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #5	CC(C)CC(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2303.8	Semi standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #5	CC(C)CC(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2272.4	Standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2276.5	Semi standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2285.6	Standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #7	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2347.2	Semi standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #7	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2311.2	Standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #8	CC(C)CC(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2427.9	Semi standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #8	CC(C)CC(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2345.5	Standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #9	CC(C)CC(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2387.0	Semi standard non polar	33892256
Asparaginyl-Leucine,3TMS,isomer #9	CC(C)CC(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2273.7	Standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2245.4	Semi standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2331.4	Standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #2	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2318.7	Semi standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #2	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2357.0	Standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #3	CC(C)CC(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2372.6	Semi standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #3	CC(C)CC(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2392.8	Standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2385.3	Semi standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2328.0	Standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2285.5	Semi standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2355.9	Standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2351.9	Semi standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2396.7	Standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2408.0	Semi standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2415.8	Standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #8	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2532.8	Semi standard non polar	33892256
Asparaginyl-Leucine,4TMS,isomer #8	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2439.0	Standard non polar	33892256
Asparaginyl-Leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2332.8	Semi standard non polar	33892256
Asparaginyl-Leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2454.7	Standard non polar	33892256
Asparaginyl-Leucine,5TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2388.1	Semi standard non polar	33892256
Asparaginyl-Leucine,5TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2468.2	Standard non polar	33892256
Asparaginyl-Leucine,5TMS,isomer #3	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2481.0	Semi standard non polar	33892256
Asparaginyl-Leucine,5TMS,isomer #3	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2496.4	Standard non polar	33892256
Asparaginyl-Leucine,5TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2538.0	Semi standard non polar	33892256
Asparaginyl-Leucine,5TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2533.2	Standard non polar	33892256
Asparaginyl-Leucine,6TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2544.1	Semi standard non polar	33892256
Asparaginyl-Leucine,6TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2593.9	Standard non polar	33892256
Asparaginyl-Leucine,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(N)CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2402.2	Semi standard non polar	33892256
Asparaginyl-Leucine,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2436.2	Semi standard non polar	33892256
Asparaginyl-Leucine,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2485.0	Semi standard non polar	33892256
Asparaginyl-Leucine,1TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2426.5	Semi standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2663.7	Semi standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2501.1	Standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #2	CC(C)CC(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2668.6	Semi standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #2	CC(C)CC(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2535.8	Standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2643.3	Semi standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2468.3	Standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2748.3	Semi standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2576.2	Standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2717.2	Semi standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2497.0	Standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2800.6	Semi standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2560.6	Standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2703.9	Semi standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2534.7	Standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #8	CC(C)CC(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2785.3	Semi standard non polar	33892256
Asparaginyl-Leucine,2TBDMS,isomer #8	CC(C)CC(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2590.6	Standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC(=O)N[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	2928.6	Semi standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC(=O)N[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	2767.9	Standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #10	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.6	Semi standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #10	CC(C)CC(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2788.9	Standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2901.9	Semi standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2736.0	Standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC(N)=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	3021.3	Semi standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC(N)=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	2771.1	Standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2882.2	Semi standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2759.4	Standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #5	CC(C)CC(NC(=O)C(N)CC(=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	2966.5	Semi standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #5	CC(C)CC(NC(=O)C(N)CC(=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	2800.5	Standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2949.0	Semi standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2773.5	Standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #7	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3060.7	Semi standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #7	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2826.3	Standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #8	CC(C)CC(NC(=O)C(CC(=O)N[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	3099.4	Semi standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #8	CC(C)CC(NC(=O)C(CC(=O)N[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	2826.8	Standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #9	CC(C)CC(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3036.1	Semi standard non polar	33892256
Asparaginyl-Leucine,3TBDMS,isomer #9	CC(C)CC(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2765.6	Standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.6	Semi standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2998.2	Standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[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	3217.9	Semi standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[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	3030.3	Standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC(=O)N[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	3279.0	Semi standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC(=O)N[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	3037.1	Standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3236.2	Semi standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.3	Standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3172.1	Semi standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.1	Standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3237.0	Semi standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3048.0	Standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N[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	3276.7	Semi standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N[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	3044.2	Standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #8	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3383.5	Semi standard non polar	33892256
Asparaginyl-Leucine,4TBDMS,isomer #8	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3088.8	Standard non polar	33892256
Asparaginyl-Leucine,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3406.6	Semi standard non polar	33892256
Asparaginyl-Leucine,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3269.6	Standard non polar	33892256
Asparaginyl-Leucine,5TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[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	3465.1	Semi standard non polar	33892256
Asparaginyl-Leucine,5TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[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	3273.9	Standard non polar	33892256
Asparaginyl-Leucine,5TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3565.4	Semi standard non polar	33892256
Asparaginyl-Leucine,5TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3302.8	Standard non polar	33892256
Asparaginyl-Leucine,5TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3580.6	Semi standard non polar	33892256
Asparaginyl-Leucine,5TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3315.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Leucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9210000000-fa9c7a64f4128d3add8e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Leucine GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-6911000000-1cbe7010e3f23dd4c678	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Leucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-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 - Asparaginyl-Leucine 10V, Positive-QTOF	splash10-004i-3190000000-6a9f9c6ca21e920e920b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 20V, Positive-QTOF	splash10-0080-9330000000-9a9be9de9b158daaf44f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 40V, Positive-QTOF	splash10-00du-9000000000-abdc10fe980e8af981ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 10V, Negative-QTOF	splash10-0006-0190000000-bc64017be2e68632824a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 20V, Negative-QTOF	splash10-000x-7960000000-aba4781ae07a990b0811	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 40V, Negative-QTOF	splash10-0006-9400000000-d505df7cac5c9bf32a76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 10V, Positive-QTOF	splash10-0002-0190000000-5b3aab677045cf3bc650	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 20V, Positive-QTOF	splash10-00m0-6920000000-285f2cf9c78acd4d0cb5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 40V, Positive-QTOF	splash10-014i-9500000000-9a2798f7fed2827028ac	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 10V, Negative-QTOF	splash10-000x-0490000000-9cc3263a8cfdfa06f09f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 20V, Negative-QTOF	splash10-001i-2900000000-963d4bbb46e975dd2a18	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Leucine 40V, Negative-QTOF	splash10-0006-9400000000-c8938e5bcbf245bad1db	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details

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 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111792

KNApSAcK ID

Not Available

Chemspider ID

16568263

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218182

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 Asparaginyl-Leucine (HMDB0028735)

MOL for HMDB0028735 (Asparaginyl-Leucine)

3D MOL for HMDB0028735 (Asparaginyl-Leucine)

3D SDF for HMDB0028735 (Asparaginyl-Leucine)

3D-SDF for HMDB0028735 (Asparaginyl-Leucine)

PDB for HMDB0028735 (Asparaginyl-Leucine)

3D PDB for HMDB0028735 (Asparaginyl-Leucine)

SMILES for HMDB0028735 (Asparaginyl-Leucine)

INCHI for HMDB0028735 (Asparaginyl-Leucine)

Structure for HMDB0028735 (Asparaginyl-Leucine)

3D Structure for HMDB0028735 (Asparaginyl-Leucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra