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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:00 UTC

Update Date

2021-09-14 15:45:52 UTC

HMDB ID

HMDB0028924

Secondary Accession Numbers

HMDB28924

Metabolite Identification

Common Name

Leucyl-Asparagine

Description

Leucyl-Asparagine is a dipeptide composed of leucine and asparagine. 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

HMDB0028924
     RDKit          3D
Leucyl-Asparagine
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.3437   -0.0525    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.1481    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -0.8854   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    1.2292    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    1.3451   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.7884   -1.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.9126    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.2010    1.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.1210   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -0.3494    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    0.2993   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727   -0.0023    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    0.5393   -0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -0.7045    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -1.8212    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -2.4154   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -2.5786    0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.3845    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.5401    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -1.0981    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.7703    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -1.3015   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.1308   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.7140   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.7718   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    1.8089    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    2.4664   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.3892   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -0.2149   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -0.1714   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.0176    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    0.0479   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.4168   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543   -0.0148   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    1.4431   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -3.3135    1.5384 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 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
  6 29  1  0
  9 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


  Mrv1652304062013542D          

 17 16  0  0  0  0            999 V2000
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   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
    4.4270    3.3809    0.0000 N   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
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    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
    6.5704    2.1434    0.0000 C   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 N   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
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028924

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
MLTRLIITQPXHBJ-UHFFFAOYSA-N

> <FORMULA>
C10H19N3O4

> <MOLECULAR_WEIGHT>
245.2756

> <EXACT_MASS>
245.137556111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.111526090315174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-3.5743135953285985

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.35765545732626

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7106241785440837

> <JCHEM_PKA_STRONGEST_BASIC>
8.432552287579524

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
59.32590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028924
     RDKit          3D
Leucyl-Asparagine
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.3437   -0.0525    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.1481    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -0.8854   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    1.2292    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    1.3451   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.7884   -1.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.9126    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.2010    1.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.1210   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -0.3494    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    0.2993   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727   -0.0023    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    0.5393   -0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -0.7045    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -1.8212    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -2.4154   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -2.5786    0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.3845    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.5401    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -1.0981    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.7703    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -1.3015   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.1308   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.7140   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.7718   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    1.8089    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    2.4664   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.3892   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -0.2149   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -0.1714   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.0176    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    0.0479   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.4168   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543   -0.0148   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    1.4431   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -3.3135    1.5384 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 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
  6 29  1  0
  9 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  N   UNK     0      10.931   4.771   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.264   6.311   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+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  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.598   1.691   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028924
HETATM    1  C1  UNL     1       4.344  -0.053   1.629  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.049  -0.148   0.803  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.441  -0.885  -0.459  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.554   1.229   0.535  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.293   1.345  -0.251  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.314   0.788  -1.560  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.091   0.913   0.465  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.157   1.201   1.667  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.874   0.121  -0.201  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.104  -0.349   0.460  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.229   0.299  -0.285  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.573  -0.002   0.208  1.00  0.00           C  
HETATM   13  N3  UNL     1      -5.677   0.539  -0.501  1.00  0.00           N  
HETATM   14  O2  UNL     1      -4.809  -0.705   1.211  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.094  -1.821   0.309  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.175  -2.415  -0.302  1.00  0.00           O  
HETATM   17  O4  UNL     1      -3.102  -2.579   0.841  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.153   0.385   2.621  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.044   0.540   1.007  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.723  -1.098   1.692  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.299  -0.770   1.331  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.489  -1.301  -0.386  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.519  -0.131  -1.268  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.736  -1.714  -0.677  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.348   1.772  -0.060  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.484   1.809   1.474  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.144   2.466  -0.416  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.929   1.389  -2.295  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.171  -0.215  -1.660  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.778  -0.171  -1.184  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.153  -0.018   1.503  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.142   0.048  -1.375  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.100   1.417  -0.170  1.00  0.00           H  
HETATM   34  H17 UNL     1      -6.054  -0.015  -1.296  1.00  0.00           H  
HETATM   35  H18 UNL     1      -6.135   1.443  -0.287  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.972  -3.313   1.538  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    7   27
CONECT    6   28   29
CONECT    7    8    8    9
CONECT    9   10   30
CONECT   10   11   15   31
CONECT   11   12   32   33
CONECT   12   13   14   14
CONECT   13   34   35
CONECT   15   16   16   17
CONECT   17   36
END

HMDB0028924
     RDKit          3D
Leucyl-Asparagine
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.3437   -0.0525    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.1481    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -0.8854   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    1.2292    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    1.3451   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.7884   -1.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.9126    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.2010    1.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.1210   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -0.3494    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    0.2993   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727   -0.0023    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    0.5393   -0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -0.7045    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -1.8212    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -2.4154   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -2.5786    0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.3845    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.5401    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -1.0981    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.7703    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -1.3015   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.1308   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.7140   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.7718   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    1.8089    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    2.4664   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.3892   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -0.2149   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -0.1714   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.0176    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    0.0479   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.4168   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543   -0.0148   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    1.4431   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -3.3135    1.5384 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 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
  6 29  1  0
  9 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
L-Leucyl-L-asparagine	HMDB
L-N Dipeptide	HMDB
Leu-asn	HMDB
Leucine asparagine dipeptide	HMDB
Leucine-asparagine dipeptide	HMDB
Leucylasparagine	HMDB
LN Dipeptide	HMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoate	HMDB

Chemical Formula

C₁₀H₁₉N₃O₄

Average Molecular Weight

245.2756

Monoisotopic Molecular Weight

245.137556111

IUPAC Name

2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid

Traditional Name

2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

MLTRLIITQPXHBJ-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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Primary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
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: 27015276)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	6.24 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	8.43	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	25.11 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]+	158.409	31661259
DarkChem	[M-H]-	153.882	31661259
DeepCCS	[M+H]+	159.244	30932474
DeepCCS	[M-H]-	156.766	30932474
DeepCCS	[M-2H]-	191.085	30932474
DeepCCS	[M+Na]+	167.154	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
Leucyl-Asparagine	CC(C)CC(N)C(=O)NC(CC(N)=O)C(O)=O	2995.0	Standard polar	33892256
Leucyl-Asparagine	CC(C)CC(N)C(=O)NC(CC(N)=O)C(O)=O	1912.8	Standard non polar	33892256
Leucyl-Asparagine	CC(C)CC(N)C(=O)NC(CC(N)=O)C(O)=O	2243.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leucyl-Asparagine,1TMS,isomer #1	CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C	2162.8	Semi standard non polar	33892256
Leucyl-Asparagine,1TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(N)=O)C(=O)O	2219.9	Semi standard non polar	33892256
Leucyl-Asparagine,1TMS,isomer #3	CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O	2243.1	Semi standard non polar	33892256
Leucyl-Asparagine,1TMS,isomer #4	CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2173.0	Semi standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C	2237.4	Semi standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C	2123.6	Standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #2	CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2234.0	Semi standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #2	CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2131.2	Standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #3	CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2175.8	Semi standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #3	CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2114.0	Standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O	2316.1	Semi standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O	2220.3	Standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #5	CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2399.1	Semi standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #5	CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2195.1	Standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #6	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2250.4	Semi standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #6	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2146.8	Standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #7	CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2231.6	Semi standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #7	CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2225.3	Standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #8	CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2372.9	Semi standard non polar	33892256
Leucyl-Asparagine,2TMS,isomer #8	CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2223.8	Standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2273.3	Semi standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2240.8	Standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #10	CC(C)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2312.4	Semi standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #10	CC(C)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2347.5	Standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #2	CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2381.8	Semi standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #2	CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2251.7	Standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2203.0	Semi standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2197.5	Standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #4	CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2202.6	Semi standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #4	CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2262.6	Standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #5	CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2316.3	Semi standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #5	CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2261.2	Standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #6	CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2457.4	Semi standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #6	CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2336.6	Standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #7	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2272.8	Semi standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #7	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2304.3	Standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #8	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2379.7	Semi standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #8	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2314.5	Standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #9	CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2396.2	Semi standard non polar	33892256
Leucyl-Asparagine,3TMS,isomer #9	CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2270.8	Standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #1	CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2387.6	Semi standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #1	CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2375.7	Standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2230.8	Semi standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2331.1	Standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2324.3	Semi standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2349.8	Standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #4	CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2390.7	Semi standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #4	CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2329.4	Standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #5	CC(C)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2286.9	Semi standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #5	CC(C)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2385.4	Standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #6	CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2426.2	Semi standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #6	CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2420.2	Standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #7	CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2561.1	Semi standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #7	CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2439.3	Standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #8	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2354.6	Semi standard non polar	33892256
Leucyl-Asparagine,4TMS,isomer #8	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2406.2	Standard non polar	33892256
Leucyl-Asparagine,5TMS,isomer #1	CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2395.6	Semi standard non polar	33892256
Leucyl-Asparagine,5TMS,isomer #1	CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2464.6	Standard non polar	33892256
Leucyl-Asparagine,5TMS,isomer #2	CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2499.1	Semi standard non polar	33892256
Leucyl-Asparagine,5TMS,isomer #2	CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2494.2	Standard non polar	33892256
Leucyl-Asparagine,5TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2338.0	Semi standard non polar	33892256
Leucyl-Asparagine,5TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2453.6	Standard non polar	33892256
Leucyl-Asparagine,5TMS,isomer #4	CC(C)CC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2547.9	Semi standard non polar	33892256
Leucyl-Asparagine,5TMS,isomer #4	CC(C)CC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2535.4	Standard non polar	33892256
Leucyl-Asparagine,6TMS,isomer #1	CC(C)CC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2553.5	Semi standard non polar	33892256
Leucyl-Asparagine,6TMS,isomer #1	CC(C)CC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2594.5	Standard non polar	33892256
Leucyl-Asparagine,1TBDMS,isomer #1	CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2427.8	Semi standard non polar	33892256
Leucyl-Asparagine,1TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(N)=O)C(=O)O	2445.7	Semi standard non polar	33892256
Leucyl-Asparagine,1TBDMS,isomer #3	CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2501.6	Semi standard non polar	33892256
Leucyl-Asparagine,1TBDMS,isomer #4	CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2421.6	Semi standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2680.6	Semi standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2502.4	Standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #2	CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2687.4	Semi standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #2	CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2502.0	Standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #3	CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2651.1	Semi standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #3	CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2501.6	Standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2768.9	Semi standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2578.3	Standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #5	CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2819.2	Semi standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #5	CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2545.7	Standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #6	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2708.1	Semi standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #6	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2509.2	Standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #7	CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2706.7	Semi standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #7	CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2567.1	Standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #8	CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2819.4	Semi standard non polar	33892256
Leucyl-Asparagine,2TBDMS,isomer #8	CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2595.2	Standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2935.9	Semi standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2750.4	Standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #10	CC(C)CC(N)C(=O)N(C(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	2990.2	Semi standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #10	CC(C)CC(N)C(=O)N(C(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	2822.8	Standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #2	CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.8	Semi standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #2	CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2768.9	Standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2903.9	Semi standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2739.5	Standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #4	CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2901.6	Semi standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #4	CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2778.4	Standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #5	CC(C)CC(N)C(=O)NC(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	2992.9	Semi standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #5	CC(C)CC(N)C(=O)NC(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	2794.2	Standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #6	CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.4	Semi standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #6	CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2827.3	Standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #7	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2954.4	Semi standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #7	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2787.3	Standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #8	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3080.0	Semi standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #8	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2828.7	Standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #9	CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3047.5	Semi standard non polar	33892256
Leucyl-Asparagine,3TBDMS,isomer #9	CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2773.1	Standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #1	CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3270.3	Semi standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #1	CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3027.9	Standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3117.7	Semi standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2999.2	Standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(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	3223.0	Semi standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(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	3025.6	Standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #4	CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O[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	3246.3	Semi standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #4	CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O[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	3015.8	Standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #5	CC(C)CC(N)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3187.9	Semi standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #5	CC(C)CC(N)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3054.9	Standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #6	CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3297.3	Semi standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #6	CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3047.6	Standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #7	CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3390.5	Semi standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #7	CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3091.4	Standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #8	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3243.5	Semi standard non polar	33892256
Leucyl-Asparagine,4TBDMS,isomer #8	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3051.6	Standard non polar	33892256
Leucyl-Asparagine,5TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[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	3471.3	Semi standard non polar	33892256
Leucyl-Asparagine,5TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[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	3272.5	Standard non polar	33892256
Leucyl-Asparagine,5TBDMS,isomer #2	CC(C)CC(C(=O)NC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3562.0	Semi standard non polar	33892256
Leucyl-Asparagine,5TBDMS,isomer #2	CC(C)CC(C(=O)NC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.2	Standard non polar	33892256
Leucyl-Asparagine,5TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3413.7	Semi standard non polar	33892256
Leucyl-Asparagine,5TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3273.3	Standard non polar	33892256
Leucyl-Asparagine,5TBDMS,isomer #4	CC(C)CC(C(=O)N(C(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3593.0	Semi standard non polar	33892256
Leucyl-Asparagine,5TBDMS,isomer #4	CC(C)CC(C(=O)N(C(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3315.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Asparagine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9320000000-1efcd96fee7e66d637cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Asparagine GC-MS (1 TMS) - 70eV, Positive	splash10-00du-9110000000-1b5d90ed68fb56c6e947	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Asparagine 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 - Leucyl-Asparagine 10V, Positive-QTOF	splash10-01t9-2290000000-f7960438f9db4ddea8c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 20V, Positive-QTOF	splash10-00kr-9320000000-95654631dffeccd6a9df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 40V, Positive-QTOF	splash10-0ap0-9000000000-24ae7473a1304e1e4011	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 10V, Negative-QTOF	splash10-0006-0190000000-3e27cdf89a905f58935a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 20V, Negative-QTOF	splash10-002f-8970000000-56918f4770bee853d576	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 40V, Negative-QTOF	splash10-0006-9300000000-bddf8254afa8722738c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 10V, Positive-QTOF	splash10-0002-0390000000-7c0389908542529c0704	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 20V, Positive-QTOF	splash10-00kr-8930000000-9ae293bda8c084b04eac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 40V, Positive-QTOF	splash10-000l-9100000000-3b771ad0e090e31fd83e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 10V, Negative-QTOF	splash10-004l-0190000000-87c9cf6c8bec286d812f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 20V, Negative-QTOF	splash10-03ei-6900000000-f91d2bdadb4b568c8287	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Asparagine 40V, Negative-QTOF	splash10-0006-9200000000-d37f1980cd56ad33681c	2021-09-25	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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	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
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

Associated Disorders and Diseases

Disease References

Colorectal cancer

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 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111952

KNApSAcK ID

Not Available

Chemspider ID

3341296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4128305

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

Furuya K, Schegg KM, Wang H, King DS, Schooley DA: Isolation and identification of a diuretic hormone from the mealworm Tenebrio molitor. Proc Natl Acad Sci U S A. 1995 Dec 19;92(26):12323-7. [PubMed:8618894 ]
Tatemoto K, Mutt V: Chemical determination of polypeptide hormones. Proc Natl Acad Sci U S A. 1978 Sep;75(9):4115-9. [PubMed:279902 ]

Showing metabocard for Leucyl-Asparagine (HMDB0028924)

MOL for HMDB0028924 (Leucyl-Asparagine)

3D MOL for HMDB0028924 (Leucyl-Asparagine)

3D SDF for HMDB0028924 (Leucyl-Asparagine)

3D-SDF for HMDB0028924 (Leucyl-Asparagine)

PDB for HMDB0028924 (Leucyl-Asparagine)

3D PDB for HMDB0028924 (Leucyl-Asparagine)

SMILES for HMDB0028924 (Leucyl-Asparagine)

INCHI for HMDB0028924 (Leucyl-Asparagine)

Structure for HMDB0028924 (Leucyl-Asparagine)

3D Structure for HMDB0028924 (Leucyl-Asparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra