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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 15:16:55 UTC

Update Date

2021-09-14 15:45:51 UTC

HMDB ID

HMDB0011166

Secondary Accession Numbers

HMDB11166

Metabolite Identification

Common Name

L-beta-aspartyl-L-leucine

Description

L-beta-aspartyl-L-leucine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. L-beta-aspartyl-L-leucine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make L-beta-aspartyl-L-leucine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-beta-aspartyl-L-leucine.

Structure

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

HMDB0011166
     RDKit          3D
L-beta-aspartyl-L-leucine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.5292    1.6784    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    0.7999    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    0.1828    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.2171   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -1.1606   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   -0.4831   -1.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -0.5426   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.2327    0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.1852   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.0064    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    0.4553    1.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    0.7578   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    0.5120   -1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    1.7269    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -2.1653   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983   -2.2886   -2.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -2.9585   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    2.2248   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    1.0067    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    2.3568    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    1.4940    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.8642    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.7365    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.2974    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    0.2644   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -0.8351   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -1.7192    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.0912   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.1747   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    1.2895   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.0780    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    1.0011    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.3960    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    2.5593    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -3.5105   -0.9527 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
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END


  Mrv0541 02241201212D          

 17 16  0  0  0  0            999 V2000
   11.8187   -9.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6659   -8.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5334   -7.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570   -7.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1043   -7.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5334   -7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570   -7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8187   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2480   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   -7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952   -9.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   -7.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952   -6.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8097   -7.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952   -5.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8097   -7.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011166

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
IYJILWQAFPUBHP-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O5

> <MOLECULAR_WEIGHT>
246.2603

> <EXACT_MASS>
246.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.51808688573654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-2.842509317776703

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9741182638762793

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0853450807161678

> <JCHEM_PKA_STRONGEST_BASIC>
8.433256619513225

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
57.5037

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011166
     RDKit          3D
L-beta-aspartyl-L-leucine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.5292    1.6784    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    0.7999    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    0.1828    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.2171   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -1.1606   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   -0.4831   -1.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -0.5426   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.2327    0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.1852   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.0064    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    0.4553    1.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    0.7578   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    0.5120   -1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    1.7269    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -2.1653   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983   -2.2886   -2.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -2.9585   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    2.2248   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    1.0067    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    2.3568    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    1.4940    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.8642    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.7365    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.2974    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    0.2644   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -0.8351   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -1.7192    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.0912   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.1747   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    1.2895   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.0780    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    1.0011    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.3960    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    2.5593    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -3.5105   -0.9527 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
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      22.062 -17.089   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      27.376 -15.550   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      23.396 -13.251   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      26.053 -13.251   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      20.728 -14.780   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.396 -14.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.053 -14.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.062 -15.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.730 -15.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.044 -15.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.710 -14.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      30.044 -17.089   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      28.710 -13.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.044 -12.482   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.378 -13.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.044 -10.953   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.378 -14.790   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    7   11                                                       
CONECT    3    6                                                            
CONECT    4    7                                                            
CONECT    5    8                                                            
CONECT    6    3    8    9                                                  
CONECT    7    2    4    9                                                  
CONECT    8    1    5    6                                                  
CONECT    9    6    7                                                       
CONECT   10   11   12   17                                                  
CONECT   11   10   13    2                                                  
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0011166
HETATM    1  C1  UNL     1      -3.529   1.678   0.445  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.275   0.800   0.432  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.155   0.183   1.792  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.471  -0.217  -0.651  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.301  -1.161  -0.780  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.069  -0.483  -1.089  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.097  -0.543  -0.318  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.105  -1.233   0.734  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.303   0.185  -0.719  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.456   0.006   0.226  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.170   0.455   1.560  1.00  0.00           N  
HETATM   12  C9  UNL     1       4.612   0.758  -0.312  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.021   0.512  -1.470  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.254   1.727   0.435  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.602  -2.165  -1.824  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.798  -2.289  -2.779  1.00  0.00           O  
HETATM   17  O5  UNL     1      -2.744  -2.959  -1.757  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.649   2.225  -0.512  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.383   1.007   0.655  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.428   2.357   1.317  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.432   1.494   0.201  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.494  -0.864   1.838  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.768   0.736   2.560  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.095   0.297   2.155  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.687   0.264  -1.603  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.353  -0.835  -0.380  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.136  -1.719   0.165  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.073   0.091  -1.963  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.656  -0.175  -1.723  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.134   1.289  -0.844  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.770  -1.078   0.227  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.982   1.001   1.975  1.00  0.00           H  
HETATM   33  H16 UNL     1       3.084  -0.396   2.178  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.795   2.559   0.785  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.996  -3.511  -0.953  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   29   30
CONECT   10   11   12   31
CONECT   11   32   33
CONECT   12   13   13   14
CONECT   14   34
CONECT   15   16   16   17
CONECT   17   35
END

HMDB0011166
     RDKit          3D
L-beta-aspartyl-L-leucine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.5292    1.6784    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    0.7999    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    0.1828    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.2171   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -1.1606   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   -0.4831   -1.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -0.5426   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.2327    0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.1852   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.0064    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    0.4553    1.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    0.7578   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    0.5120   -1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    1.7269    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -2.1653   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983   -2.2886   -2.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -2.9585   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    2.2248   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    1.0067    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    2.3568    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    1.4940    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.8642    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.7365    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.2974    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    0.2644   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -0.8351   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -1.7192    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.0912   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.1747   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    1.2895   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.0780    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    1.0011    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.3960    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    2.5593    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -3.5105   -0.9527 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
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-b-Aspartyl-L-leucine	Generator
L-Β-aspartyl-L-leucine	Generator
2-[(3-Amino-3-carboxy-1-hydroxypropylidene)amino]-4-methylpentanoate	Generator, HMDB

Chemical Formula

C₁₀H₁₈N₂O₅

Average Molecular Weight

246.2603

Monoisotopic Molecular Weight

246.121571696

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

IYJILWQAFPUBHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0011166)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.98 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-2.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.09	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	57.5 m³·mol⁻¹	ChemAxon
Polarizability	24.52 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]+	155.929	31661259
DarkChem	[M-H]-	153.026	31661259
DeepCCS	[M+H]+	157.948	30932474
DeepCCS	[M-H]-	155.118	30932474
DeepCCS	[M-2H]-	189.904	30932474
DeepCCS	[M+Na]+	166.015	30932474
AllCCS	[M+H]+	156.8	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	159.8	32859911
AllCCS	[M+Na]+	160.6	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	156.0	32859911
AllCCS	[M+HCOO]-	157.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-leucine	CC(C)CC(NC(=O)CC(N)C(O)=O)C(O)=O	3106.3	Standard polar	33892256
L-beta-aspartyl-L-leucine	CC(C)CC(NC(=O)CC(N)C(O)=O)C(O)=O	1770.5	Standard non polar	33892256
L-beta-aspartyl-L-leucine	CC(C)CC(NC(=O)CC(N)C(O)=O)C(O)=O	2251.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-leucine,1TMS,isomer #1	CC(C)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O	2072.6	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,1TMS,isomer #2	CC(C)CC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C	2035.4	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,1TMS,isomer #3	CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O)C(=O)O	2124.7	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,1TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2100.7	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #1	CC(C)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2048.1	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #2	CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2145.9	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2105.5	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #4	CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2144.6	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2108.2	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2180.1	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #7	CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2299.1	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #1	CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2133.1	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #1	CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2156.0	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #1	CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2503.3	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2094.9	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2141.8	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2864.3	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2164.1	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2187.9	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2649.0	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #4	CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2290.4	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #4	CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2200.1	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #4	CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2740.0	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2162.6	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2164.1	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2671.1	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #6	CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2296.9	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #6	CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2227.3	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #6	CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2683.0	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2310.9	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2257.0	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2827.1	Standard polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2146.2	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2228.9	Standard non polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2349.1	Standard polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #2	CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2274.6	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #2	CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2261.4	Standard non polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #2	CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2406.7	Standard polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2298.8	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2305.3	Standard non polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2563.7	Standard polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2296.0	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2305.7	Standard non polar	33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2540.6	Standard polar	33892256
L-beta-aspartyl-L-leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2309.6	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2355.9	Standard non polar	33892256
L-beta-aspartyl-L-leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2314.5	Standard polar	33892256
L-beta-aspartyl-L-leucine,1TBDMS,isomer #1	CC(C)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2309.0	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,1TBDMS,isomer #2	CC(C)CC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2281.6	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,1TBDMS,isomer #3	CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2346.6	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,1TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2331.7	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #1	CC(C)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2516.5	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #2	CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2585.6	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2550.8	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #4	CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2582.9	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2547.6	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2611.2	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #7	CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2704.9	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #1	CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2778.9	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #1	CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2686.4	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #1	CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2817.0	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2737.3	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2684.2	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3025.4	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(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	2817.7	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(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	2687.6	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(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	2912.6	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #4	CC(C)CC(NC(=O)CC(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)C(=O)O	2959.7	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #4	CC(C)CC(NC(=O)CC(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)C(=O)O	2722.4	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #4	CC(C)CC(NC(=O)CC(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)C(=O)O	2949.6	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2829.0	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2691.7	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2929.0	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #6	CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2950.3	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #6	CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2716.2	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #6	CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2908.7	Standard polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2959.9	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2726.9	Standard non polar	33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3008.8	Standard polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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	2985.0	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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	2916.0	Standard non polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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	2815.0	Standard polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #2	CC(C)CC(NC(=O)CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3155.4	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #2	CC(C)CC(NC(=O)CC(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)C(=O)O[Si](C)(C)C(C)(C)C	2944.2	Standard non polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #2	CC(C)CC(NC(=O)CC(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)C(=O)O[Si](C)(C)C(C)(C)C	2809.5	Standard polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3185.5	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	2956.3	Standard non polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	2891.4	Standard polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.3	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2956.7	Standard non polar	33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2875.6	Standard polar	33892256
L-beta-aspartyl-L-leucine,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3387.9	Semi standard non polar	33892256
L-beta-aspartyl-L-leucine,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3187.4	Standard non polar	33892256
L-beta-aspartyl-L-leucine,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	2841.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-leucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r6-9420000000-f5b3be7b3f25307911b0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-leucine GC-MS (2 TMS) - 70eV, Positive	splash10-00fu-9423000000-db2b6b6976bcd45c4717	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-leucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-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 - L-beta-aspartyl-L-leucine 10V, Positive-QTOF	splash10-0ugj-0390000000-9f8239ea95b428fe2828	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 20V, Positive-QTOF	splash10-0kai-7940000000-8a8a6c9c25793e51eaf7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 40V, Positive-QTOF	splash10-0a4l-9200000000-4e2951a43fb9d8521cb5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 10V, Negative-QTOF	splash10-0002-1190000000-c0502454207f566d1ef1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 20V, Negative-QTOF	splash10-0089-4940000000-22668cc80eaf5ddaf305	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 40V, Negative-QTOF	splash10-01xc-9500000000-9e6266bfaaf55bad57c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 10V, Negative-QTOF	splash10-003r-0960000000-cb9323f79b9c9146e890	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 20V, Negative-QTOF	splash10-001i-1900000000-7ee82bc3b03260d6e19e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 40V, Negative-QTOF	splash10-0006-9200000000-e8582c58e0a94873d835	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 10V, Positive-QTOF	splash10-0f6t-0290000000-010e6f67664956558bc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 20V, Positive-QTOF	splash10-00ei-9500000000-580d55d0d6973b7b5834	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 40V, Positive-QTOF	splash10-00di-9300000000-4b683521c16934b00fe8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027940

KNApSAcK ID

Not Available

Chemspider ID

2787457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3549397

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

Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45. [PubMed:3782411 ]

Showing metabocard for L-beta-aspartyl-L-leucine (HMDB0011166)

MOL for HMDB0011166 (L-beta-aspartyl-L-leucine)

3D MOL for HMDB0011166 (L-beta-aspartyl-L-leucine)

3D SDF for HMDB0011166 (L-beta-aspartyl-L-leucine)

3D-SDF for HMDB0011166 (L-beta-aspartyl-L-leucine)

PDB for HMDB0011166 (L-beta-aspartyl-L-leucine)

3D PDB for HMDB0011166 (L-beta-aspartyl-L-leucine)

SMILES for HMDB0011166 (L-beta-aspartyl-L-leucine)

INCHI for HMDB0011166 (L-beta-aspartyl-L-leucine)

Structure for HMDB0011166 (L-beta-aspartyl-L-leucine)

3D Structure for HMDB0011166 (L-beta-aspartyl-L-leucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra