Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:07:41 UTC

Update Date

2022-09-22 17:44:24 UTC

HMDB ID

HMDB0254039

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leucyl-leucine

Description

Leucyl-Leucine, also known as L-L dipeptide or leu-leu, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 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. Leucyl-Leucine is a very strong basic compound (based on its pKa). Leucyl-Leucine is a dipeptied compoosed of two leucine residues. It is an incomplete breakdown product of protein digestion or protein catabolism. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite. This compound has been identified in human blood as reported by (PMID: 31557052 ). Leucyl-leucine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Leucyl-leucine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0254039
     RDKit          3D
Leucyl-leucine
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.6343    0.6620    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.6462    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.5889    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -0.4129   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.5949   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.7788   -2.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.0840   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -1.1198   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    0.7333    0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    0.3114    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.5007   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    0.1071    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -1.3624    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464    0.3058   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.1713    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    0.9907    2.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    2.2339    2.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.0866    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    0.4967    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    1.4083    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.0650    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -1.4250    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -2.6236   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -1.4348   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.3654   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.0570   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    1.5709   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.0697   -3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    1.6471   -3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.9036   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.7353    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    1.5681   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.0730   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    0.7494    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -1.8831    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -1.3967    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -1.8472    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964    1.3780   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407   -0.3266   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -0.0816   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    3.0386    1.6674 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  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  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
  8 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
M  END


  Mrv1652304032018452D          

 17 16  0  0  0  0            999 V2000
   -0.1914   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  4  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254039

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)

> <INCHI_KEY>
LCPYQJIKPJDLLB-UHFFFAOYSA-N

> <FORMULA>
C12H24N2O3

> <MOLECULAR_WEIGHT>
244.3306

> <EXACT_MASS>
244.178692644

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.6896609079226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-0.2590696356566291

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.701477839300153

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7625137848990398

> <JCHEM_PKA_STRONGEST_BASIC>
9.605412659614874

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
65.66360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leucyl-leucine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254039
     RDKit          3D
Leucyl-leucine
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.6343    0.6620    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.6462    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.5889    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -0.4129   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.5949   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.7788   -2.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.0840   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -1.1198   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    0.7333    0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    0.3114    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.5007   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    0.1071    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -1.3624    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464    0.3058   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.1713    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    0.9907    2.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    2.2339    2.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.0866    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    0.4967    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    1.4083    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.0650    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -1.4250    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -2.6236   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -1.4348   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.3654   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.0570   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    1.5709   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.0697   -3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    1.6471   -3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.9036   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.7353    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    1.5681   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.0730   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    0.7494    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -1.8831    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -1.3967    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -1.8472    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964    1.3780   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407   -0.3266   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -0.0816   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    3.0386    1.6674 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  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  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
  8 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -0.357  -9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -9.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976  -6.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.976  -8.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -5.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.644  -6.724   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       3.644  -3.644   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.977   0.206   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.311  -2.104   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5   11   13                                                  
CONECT   10    6   12   14                                                  
CONECT   11    9   14   15                                                  
CONECT   12   10   16   17                                                  
CONECT   13    9                                                            
CONECT   14   10   11                                                       
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0254039
HETATM    1  C1  UNL     1       3.634   0.662   0.680  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.176  -0.646   0.064  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.376  -1.589   0.060  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.802  -0.413  -1.378  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.683   0.595  -1.510  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.367   0.779  -2.904  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.466   0.084  -0.838  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.109  -1.120  -1.272  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.050   0.733   0.124  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.242   0.311   0.844  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.384   0.501  -0.130  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.723   0.107   0.440  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.656  -1.362   0.827  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.746   0.306  -0.678  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.391   1.171   2.039  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.306   0.991   2.878  1.00  0.00           O  
HETATM   17  O3  UNL     1      -0.504   2.234   2.280  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.432   1.087   0.032  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.027   0.497   1.705  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.840   1.408   0.743  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.358  -1.065   0.659  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.936  -1.425   0.991  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.950  -2.624  -0.014  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.967  -1.435  -0.861  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.479  -1.365  -1.846  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.692  -0.057  -1.926  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.938   1.571  -1.079  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.522  -0.070  -3.481  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.765   1.647  -3.312  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.242  -1.904  -0.616  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.163  -0.735   1.190  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.365   1.568  -0.449  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.192  -0.073  -1.074  1.00  0.00           H  
HETATM   34  H17 UNL     1      -3.961   0.749   1.305  1.00  0.00           H  
HETATM   35  H18 UNL     1      -4.613  -1.883   0.579  1.00  0.00           H  
HETATM   36  H19 UNL     1      -3.428  -1.397   1.901  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.883  -1.847   0.192  1.00  0.00           H  
HETATM   38  H21 UNL     1      -4.996   1.378  -0.746  1.00  0.00           H  
HETATM   39  H22 UNL     1      -5.641  -0.327  -0.504  1.00  0.00           H  
HETATM   40  H23 UNL     1      -4.267  -0.082  -1.599  1.00  0.00           H  
HETATM   41  H24 UNL     1      -0.547   3.039   1.667  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    9    9
CONECT    8   30
CONECT    9   10
CONECT   10   11   15   31
CONECT   11   12   32   33
CONECT   12   13   14   34
CONECT   13   35   36   37
CONECT   14   38   39   40
CONECT   15   16   16   17
CONECT   17   41
END

HMDB0254039
     RDKit          3D
Leucyl-leucine
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.6343    0.6620    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.6462    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.5889    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -0.4129   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.5949   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.7788   -2.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.0840   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -1.1198   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    0.7333    0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    0.3114    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.5007   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    0.1071    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -1.3624    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464    0.3058   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.1713    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    0.9907    2.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    2.2339    2.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.0866    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    0.4967    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    1.4083    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.0650    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -1.4250    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -2.6236   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -1.4348   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.3654   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.0570   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    1.5709   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.0697   -3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    1.6471   -3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.9036   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.7353    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    1.5681   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.0730   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    0.7494    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -1.8831    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -1.3967    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -1.8472    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964    1.3780   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407   -0.3266   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -0.0816   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    3.0386    1.6674 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  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  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
  8 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-L Dipeptide	HMDB
L-Leucyl-L-leucine	HMDB
Leu-leu	HMDB
Leucine leucine dipeptide	HMDB
Leucine-leucine dipeptide	HMDB
Leucylleucine	HMDB
LL Dipeptide	HMDB
Leucylleucine monohydrochloride, (L-leu-L-leu)-isomer	HMDB
Leucylleucine, (L-leu-D-leu)-isomer	HMDB
Leucylleucine, (D-leu-D-leu)-isomer	HMDB
Leucylleucine, (L-leu-L-leu)-isomer	HMDB

Chemical Formula

C₁₂H₂₄N₂O₃

Average Molecular Weight

244.3306

Monoisotopic Molecular Weight

244.178692644

IUPAC Name

2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-4-methylpentanoic acid

Traditional Name

leucyl-leucine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)

InChI Key

LCPYQJIKPJDLLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

peptide (CHEBI:6418 )
a dipeptide (L-LEUCYL-L-LEUCINE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-1.4	ALOGPS
logP	-0.26	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.66 m³·mol⁻¹	ChemAxon
Polarizability	27.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	162.732	30932474
DeepCCS	[M-H]-	159.913	30932474
DeepCCS	[M-2H]-	195.242	30932474
DeepCCS	[M+Na]+	171.389	30932474
AllCCS	[M+H]+	159.9	32859911
AllCCS	[M+H-H2O]+	156.8	32859911
AllCCS	[M+NH4]+	162.7	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	159.6	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	162.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.207 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.26 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1227.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	114.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	388.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	352.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	740.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	367.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1107.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	283.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	295.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	56.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leucyl-leucine	CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=O	2502.0	Standard polar	33892256
Leucyl-leucine	CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=O	1764.3	Standard non polar	33892256
Leucyl-leucine	CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=O	1864.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leucyl-leucine,3TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1869.6	Semi standard non polar	33892256
Leucyl-leucine,3TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1957.2	Standard non polar	33892256
Leucyl-leucine,3TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2165.3	Standard polar	33892256
Leucyl-leucine,3TMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2091.4	Semi standard non polar	33892256
Leucyl-leucine,3TMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2034.6	Standard non polar	33892256
Leucyl-leucine,3TMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2417.9	Standard polar	33892256
Leucyl-leucine,3TMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2083.8	Semi standard non polar	33892256
Leucyl-leucine,3TMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2062.5	Standard non polar	33892256
Leucyl-leucine,3TMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2395.1	Standard polar	33892256
Leucyl-leucine,4TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2063.8	Semi standard non polar	33892256
Leucyl-leucine,4TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2121.1	Standard non polar	33892256
Leucyl-leucine,4TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2094.5	Standard polar	33892256
Leucyl-leucine,3TBDMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2482.9	Semi standard non polar	33892256
Leucyl-leucine,3TBDMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2486.4	Standard non polar	33892256
Leucyl-leucine,3TBDMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2520.3	Standard polar	33892256
Leucyl-leucine,3TBDMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2713.4	Semi standard non polar	33892256
Leucyl-leucine,3TBDMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2535.9	Standard non polar	33892256
Leucyl-leucine,3TBDMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2669.8	Standard polar	33892256
Leucyl-leucine,3TBDMS,isomer #3	CC(C)CC(N=C(O)C(CC(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	2694.1	Semi standard non polar	33892256
Leucyl-leucine,3TBDMS,isomer #3	CC(C)CC(N=C(O)C(CC(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	2612.3	Standard non polar	33892256
Leucyl-leucine,3TBDMS,isomer #3	CC(C)CC(N=C(O)C(CC(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	2681.5	Standard polar	33892256
Leucyl-leucine,4TBDMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(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	2952.5	Semi standard non polar	33892256
Leucyl-leucine,4TBDMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(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	2808.3	Standard non polar	33892256
Leucyl-leucine,4TBDMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(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	2525.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Leucyl-leucine EI-B (Non-derivatized)	splash10-000b-7090000000-09a4ae51d224ef58134e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Leucyl-leucine EI-B (Non-derivatized)	splash10-000b-7090000000-09a4ae51d224ef58134e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-9620000000-ad224f4141e887a4a79a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9410000000-6648432f51d2bdf426e6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-leucine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucyl-leucine 6V, Positive-QTOF	splash10-000j-9040000000-bd90a66ec34d603f8a57	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 10V, Positive-QTOF	splash10-002b-4590000000-c2a4b3993563cbff43da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 20V, Positive-QTOF	splash10-00ks-9300000000-43470fc9b834d53251aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 40V, Positive-QTOF	splash10-0aor-9000000000-6c693ee003b534152bc7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 10V, Negative-QTOF	splash10-0006-0390000000-35205291ccaa4dfba981	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 20V, Negative-QTOF	splash10-01u4-1930000000-d6e30b556f67e6cada2d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 40V, Negative-QTOF	splash10-01q9-9700000000-77c11c820cc945624b8f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 10V, Positive-QTOF	splash10-0002-3390000000-91c44390718e7e265c47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 20V, Positive-QTOF	splash10-001r-9200000000-a1e7ac1bab71fda5594c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 40V, Positive-QTOF	splash10-00ko-9000000000-410f045eb81407bdc507	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 10V, Negative-QTOF	splash10-0036-0980000000-4bad646436acf8175e89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 20V, Negative-QTOF	splash10-004i-1900000000-bf93797bfac58b2c9a34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-leucine 40V, Negative-QTOF	splash10-001l-9200000000-7d6fe3eb82ae6d88a12a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C11332

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94244

PDB ID

Not Available

ChEBI ID

6418

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Leucyl-leucine (HMDB0254039)

MOL for HMDB0254039 (Leucyl-leucine)

3D MOL for HMDB0254039 (Leucyl-leucine)

3D SDF for HMDB0254039 (Leucyl-leucine)

3D-SDF for HMDB0254039 (Leucyl-leucine)

PDB for HMDB0254039 (Leucyl-leucine)

3D PDB for HMDB0254039 (Leucyl-leucine)

SMILES for HMDB0254039 (Leucyl-leucine)

INCHI for HMDB0254039 (Leucyl-leucine)

Structure for HMDB0254039 (Leucyl-leucine)

3D Structure for HMDB0254039 (Leucyl-leucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra