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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:04 UTC

Update Date

2021-09-14 15:45:52 UTC

HMDB ID

HMDB0028941

Secondary Accession Numbers

HMDB28941

Metabolite Identification

Common Name

Leucyl-Tyrosine

Description

Leucyl-Tyrosine is a dipeptide composed of leucine and tyrosine. 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

HMDB0028941
     RDKit          3D
Leucyl-Tyrosine
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.5505   -1.0603    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.1444    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    1.1582    2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    0.8202   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.0850   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.2413   -1.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.4720   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.6941   -0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    0.4791   -0.4227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.0570    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.5389   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.1970   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    1.0295   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    0.6422    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941   -0.5563   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.8753   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -1.3826   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -1.0039   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    0.6334    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    1.3504    1.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.3769    2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.9493    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   -0.9710    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -1.2535    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -0.1475    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    2.1817    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    0.9250    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    1.1993    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.6575   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.2440   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.5104   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -2.0193   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -1.0170   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    1.4884   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -1.0526    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.0471   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.6241   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.9865    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0415    1.2837    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5681   -1.7517   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357   -2.3158   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -1.7129   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.9864    2.7240 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
M  END


  Mrv1652304062013562D          

 21 21  0  0  0  0            999 V2000
    5.5583   -4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491   -4.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -5.5736    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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028941

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)

> <INCHI_KEY>
LHSGPCFBGJHPCY-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O4

> <MOLECULAR_WEIGHT>
294.3462

> <EXACT_MASS>
294.157957202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.58229497351555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.7728872812791034

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.539950464362905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.665363764828731

> <JCHEM_PKA_STRONGEST_BASIC>
8.397253061030025

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
78.0682

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leu-tyr

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028941
     RDKit          3D
Leucyl-Tyrosine
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.5505   -1.0603    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.1444    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    1.1582    2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    0.8202   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.0850   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.2413   -1.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.4720   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.6941   -0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    0.4791   -0.4227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.0570    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.5389   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.1970   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    1.0295   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    0.6422    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941   -0.5563   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.8753   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -1.3826   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -1.0039   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    0.6334    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    1.3504    1.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.3769    2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.9493    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   -0.9710    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -1.2535    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -0.1475    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    2.1817    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    0.9250    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    1.1993    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.6575   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.2440   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.5104   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -2.0193   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -1.0170   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    1.4884   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -1.0526    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.0471   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.6241   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.9865    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0415    1.2837    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5681   -1.7517   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357   -2.3158   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -1.7129   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.9864    2.7240 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  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      10.375  -7.494   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       9.367  -8.658   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.871 -10.113   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.855  -8.367   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.351  -6.912   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.847  -9.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.327 -10.404   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.831  -7.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.888  -7.785   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.896  -6.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.408  -6.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.416  -5.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.929  -6.039   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.433  -7.494   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.945  -7.785   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.425  -8.658   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.912  -8.367   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.392  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.904  -9.531   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.384 -10.404   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   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0028941
HETATM    1  C1  UNL     1       4.551  -1.060   1.051  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.655   0.144   1.145  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.260   1.158   2.094  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.442   0.820  -0.176  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.805  -0.085  -1.202  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.610  -1.241  -1.463  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.461  -0.472  -0.754  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.181  -1.694  -0.654  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.449   0.479  -0.423  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.867   0.057   0.017  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.836   0.539  -1.039  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.244   0.197  -0.757  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.084   1.030  -0.050  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.387   0.642   0.176  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.894  -0.556  -0.279  1.00  0.00           C  
HETATM   16  O2  UNL     1      -7.232  -0.875  -0.007  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.059  -1.383  -0.981  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.737  -1.004  -1.218  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.109   0.633   1.351  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.274   1.350   1.918  1.00  0.00           O  
HETATM   21  O4  UNL     1      -2.300   0.377   2.006  1.00  0.00           O  
HETATM   22  H1  UNL     1       3.912  -1.949   0.859  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.318  -0.971   0.268  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.079  -1.254   2.007  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.656  -0.148   1.572  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.217   2.182   1.668  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.333   0.925   2.243  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.707   1.199   3.052  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.724   1.658  -0.001  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.389   1.244  -0.514  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.777   0.510  -2.159  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.071  -2.019  -1.888  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.413  -1.017  -2.081  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.714   1.488  -0.516  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.870  -1.053   0.023  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.538   0.047  -1.987  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.679   1.624  -1.192  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.770   1.986   0.342  1.00  0.00           H  
HETATM   39  H18 UNL     1      -6.042   1.284   0.723  1.00  0.00           H  
HETATM   40  H19 UNL     1      -7.568  -1.752  -0.351  1.00  0.00           H  
HETATM   41  H20 UNL     1      -5.436  -2.316  -1.342  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.143  -1.713  -1.780  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.654   0.986   2.724  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   25
CONECT    3   26   27   28
CONECT    4    5   29   30
CONECT    5    6    7   31
CONECT    6   32   33
CONECT    7    8    8    9
CONECT    9   10   34
CONECT   10   11   19   35
CONECT   11   12   36   37
CONECT   12   13   13   18
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   17
CONECT   16   40
CONECT   17   18   18   41
CONECT   18   42
CONECT   19   20   20   21
CONECT   21   43
END

HMDB0028941
     RDKit          3D
Leucyl-Tyrosine
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.5505   -1.0603    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.1444    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    1.1582    2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    0.8202   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.0850   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.2413   -1.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.4720   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.6941   -0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    0.4791   -0.4227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.0570    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.5389   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.1970   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    1.0295   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    0.6422    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941   -0.5563   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.8753   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -1.3826   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -1.0039   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    0.6334    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    1.3504    1.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.3769    2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.9493    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   -0.9710    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -1.2535    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -0.1475    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    2.1817    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    0.9250    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    1.1993    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.6575   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.2440   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.5104   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -2.0193   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -1.0170   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    1.4884   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -1.0526    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.0471   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.6241   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.9865    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0415    1.2837    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5681   -1.7517   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357   -2.3158   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -1.7129   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.9864    2.7240 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Leucyl-L-tyrosine	HMDB
L-Y dipeptide	HMDB
Leu-tyr	HMDB
Leucine tyrosine dipeptide	HMDB
Leucine-tyrosine dipeptide	HMDB
Leucyltyrosine	HMDB
LY dipeptide	HMDB
Leucyltyrosine, (D-tyr,D-leu)-isomer	HMDB
Leucyltyrosine, (L-tyr,D-leu)-isomer	HMDB
Leucyltyrosine, (D-tyr,L-leu)-isomer	HMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(4-hydroxyphenyl)propanoate	HMDB

Chemical Formula

C₁₅H₂₂N₂O₄

Average Molecular Weight

294.3462

Monoisotopic Molecular Weight

294.157957202

IUPAC Name

2-(2-amino-4-methylpentanamido)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

leu-tyr

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)

InChI Key

LHSGPCFBGJHPCY-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
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	-0.77	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.96 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-0.77	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.07 m³·mol⁻¹	ChemAxon
Polarizability	31.58 Å³	ChemAxon
Number of Rings	1	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]+	169.941	31661259
DarkChem	[M-H]-	167.617	31661259
DeepCCS	[M+H]+	176.85	30932474
DeepCCS	[M-H]-	174.492	30932474
DeepCCS	[M-2H]-	207.377	30932474
DeepCCS	[M+Na]+	182.943	30932474
AllCCS	[M+H]+	170.2	32859911
AllCCS	[M+H-H2O]+	167.2	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	173.9	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	172.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leucyl-Tyrosine	CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	3742.2	Standard polar	33892256
Leucyl-Tyrosine	CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2341.5	Standard non polar	33892256
Leucyl-Tyrosine	CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2632.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leucyl-Tyrosine,1TMS,isomer #1	CC(C)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2554.6	Semi standard non polar	33892256
Leucyl-Tyrosine,1TMS,isomer #2	CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2514.1	Semi standard non polar	33892256
Leucyl-Tyrosine,1TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2573.0	Semi standard non polar	33892256
Leucyl-Tyrosine,1TMS,isomer #4	CC(C)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2524.9	Semi standard non polar	33892256
Leucyl-Tyrosine,2TMS,isomer #1	CC(C)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2533.0	Semi standard non polar	33892256
Leucyl-Tyrosine,2TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2585.1	Semi standard non polar	33892256
Leucyl-Tyrosine,2TMS,isomer #3	CC(C)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2545.0	Semi standard non polar	33892256
Leucyl-Tyrosine,2TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2515.7	Semi standard non polar	33892256
Leucyl-Tyrosine,2TMS,isomer #5	CC(C)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2441.3	Semi standard non polar	33892256
Leucyl-Tyrosine,2TMS,isomer #6	CC(C)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2736.3	Semi standard non polar	33892256
Leucyl-Tyrosine,2TMS,isomer #7	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2530.9	Semi standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2551.6	Semi standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2483.0	Standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #2	CC(C)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2515.3	Semi standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #2	CC(C)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2497.0	Standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #3	CC(C)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2741.8	Semi standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #3	CC(C)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2583.2	Standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2564.9	Semi standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2543.6	Standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #5	CC(C)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2641.4	Semi standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #5	CC(C)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2622.2	Standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #6	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2457.7	Semi standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #6	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2561.6	Standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #7	CC(C)CC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2683.6	Semi standard non polar	33892256
Leucyl-Tyrosine,3TMS,isomer #7	CC(C)CC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2674.5	Standard non polar	33892256
Leucyl-Tyrosine,4TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2668.1	Semi standard non polar	33892256
Leucyl-Tyrosine,4TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2627.4	Standard non polar	33892256
Leucyl-Tyrosine,4TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2544.9	Semi standard non polar	33892256
Leucyl-Tyrosine,4TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2566.3	Standard non polar	33892256
Leucyl-Tyrosine,4TMS,isomer #3	CC(C)CC(C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2724.5	Semi standard non polar	33892256
Leucyl-Tyrosine,4TMS,isomer #3	CC(C)CC(C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2675.2	Standard non polar	33892256
Leucyl-Tyrosine,4TMS,isomer #4	CC(C)CC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2656.4	Semi standard non polar	33892256
Leucyl-Tyrosine,4TMS,isomer #4	CC(C)CC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2705.3	Standard non polar	33892256
Leucyl-Tyrosine,5TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2739.9	Semi standard non polar	33892256
Leucyl-Tyrosine,5TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2710.3	Standard non polar	33892256
Leucyl-Tyrosine,1TBDMS,isomer #1	CC(C)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2836.8	Semi standard non polar	33892256
Leucyl-Tyrosine,1TBDMS,isomer #2	CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2802.6	Semi standard non polar	33892256
Leucyl-Tyrosine,1TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2820.8	Semi standard non polar	33892256
Leucyl-Tyrosine,1TBDMS,isomer #4	CC(C)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2801.2	Semi standard non polar	33892256
Leucyl-Tyrosine,2TBDMS,isomer #1	CC(C)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3063.9	Semi standard non polar	33892256
Leucyl-Tyrosine,2TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3120.5	Semi standard non polar	33892256
Leucyl-Tyrosine,2TBDMS,isomer #3	CC(C)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3069.0	Semi standard non polar	33892256
Leucyl-Tyrosine,2TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3009.3	Semi standard non polar	33892256
Leucyl-Tyrosine,2TBDMS,isomer #5	CC(C)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2976.6	Semi standard non polar	33892256
Leucyl-Tyrosine,2TBDMS,isomer #6	CC(C)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3160.7	Semi standard non polar	33892256
Leucyl-Tyrosine,2TBDMS,isomer #7	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3043.6	Semi standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3286.6	Semi standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3048.6	Standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #2	CC(C)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3280.2	Semi standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #2	CC(C)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.9	Standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #3	CC(C)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3474.1	Semi standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #3	CC(C)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3110.2	Standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3339.8	Semi standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3076.7	Standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #5	CC(C)CC(C(=O)NC(CC1=CC=C(O)C=C1)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	3345.0	Semi standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #5	CC(C)CC(C(=O)NC(CC1=CC=C(O)C=C1)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	3142.8	Standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #6	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3184.1	Semi standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #6	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3113.9	Standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #7	CC(C)CC(C(=O)N(C(CC1=CC=C(O)C=C1)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	3393.9	Semi standard non polar	33892256
Leucyl-Tyrosine,3TBDMS,isomer #7	CC(C)CC(C(=O)N(C(CC1=CC=C(O)C=C1)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	3171.2	Standard non polar	33892256
Leucyl-Tyrosine,4TBDMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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	3649.3	Semi standard non polar	33892256
Leucyl-Tyrosine,4TBDMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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	3312.1	Standard non polar	33892256
Leucyl-Tyrosine,4TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3494.6	Semi standard non polar	33892256
Leucyl-Tyrosine,4TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3272.2	Standard non polar	33892256
Leucyl-Tyrosine,4TBDMS,isomer #3	CC(C)CC(C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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	3701.4	Semi standard non polar	33892256
Leucyl-Tyrosine,4TBDMS,isomer #3	CC(C)CC(C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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	3330.3	Standard non polar	33892256
Leucyl-Tyrosine,4TBDMS,isomer #4	CC(C)CC(C(=O)N(C(CC1=CC=C(O)C=C1)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	3562.8	Semi standard non polar	33892256
Leucyl-Tyrosine,4TBDMS,isomer #4	CC(C)CC(C(=O)N(C(CC1=CC=C(O)C=C1)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	3381.5	Standard non polar	33892256
Leucyl-Tyrosine,5TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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	3891.6	Semi standard non polar	33892256
Leucyl-Tyrosine,5TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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	3542.1	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-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053l-9620000000-ac13a6cc7d522cf0664e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Tyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-0ac3-8943100000-6bfea53dd29de6fc2d41	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Tyrosine 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-Tyrosine 10V, Positive-QTOF	splash10-002k-3490000000-9dcfe7e87d79d1608461	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 20V, Positive-QTOF	splash10-00kr-9620000000-ea324ce47cd2fea8eaf6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 40V, Positive-QTOF	splash10-0aor-9200000000-64a030ac28b33b7fe8a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 10V, Negative-QTOF	splash10-0006-0290000000-7b609f0a0549076cca14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 20V, Negative-QTOF	splash10-01u4-1950000000-6d112859fee71030480f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 40V, Negative-QTOF	splash10-01x3-6900000000-f5f7234477c881dad7b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 10V, Negative-QTOF	splash10-0006-0590000000-f65e829c76810782f948	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 20V, Negative-QTOF	splash10-01x3-4900000000-52bfd8652c2bff6d3a95	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 40V, Negative-QTOF	splash10-0006-8900000000-17d404cd7dc99b5a0618	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 10V, Positive-QTOF	splash10-0002-3290000000-c4ee2238126f5f09476e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 20V, Positive-QTOF	splash10-014r-9410000000-ade837d201d09af8595e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Tyrosine 40V, Positive-QTOF	splash10-00kf-9300000000-7d7173e9514122310f66	2021-09-25	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

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	27275383	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

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111964

KNApSAcK ID

Not Available

Chemspider ID

240420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

273262

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

Rajendran VM, Berteloot A, Ishikawa Y, Khan AH, Ramaswamy K: Transport of carnosine by mouse intestinal brush-border membrane vesicles. Biochim Biophys Acta. 1984 Dec 19;778(3):443-8. [PubMed:6439246 ]
Kapitannikov IuV, Iavashev LP, Ginodman LM, Antonov VK: [Mechanism of oxygen exchange in the amide group of substrates during their hydrolysis catalyzed by leucine aminopeptidase and pepsin]. Bioorg Khim. 1983 Feb;9(2):228-31. [PubMed:6435638 ]
Bradford HN, Schmaier AH, Colman RW: Kinetics of inhibition of platelet calpain II by human kininogens. Biochem J. 1990 Aug 15;270(1):83-90. [PubMed:2396995 ]
Fonseca C, Domingues MR, Simoes C, Amado F, Domingues P: Reactivity of Tyr-Leu and Leu-Tyr dipeptides: identification of oxidation products by liquid chromatography-tandem mass spectrometry. J Mass Spectrom. 2009 May;44(5):681-93. doi: 10.1002/jms.1543. [PubMed:19125397 ]
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Showing metabocard for Leucyl-Tyrosine (HMDB0028941)

MOL for HMDB0028941 (Leucyl-Tyrosine)

3D MOL for HMDB0028941 (Leucyl-Tyrosine)

3D SDF for HMDB0028941 (Leucyl-Tyrosine)

3D-SDF for HMDB0028941 (Leucyl-Tyrosine)

PDB for HMDB0028941 (Leucyl-Tyrosine)

3D PDB for HMDB0028941 (Leucyl-Tyrosine)

SMILES for HMDB0028941 (Leucyl-Tyrosine)

INCHI for HMDB0028941 (Leucyl-Tyrosine)

Structure for HMDB0028941 (Leucyl-Tyrosine)

3D Structure for HMDB0028941 (Leucyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra