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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:59 UTC

Update Date

2021-09-14 15:43:53 UTC

HMDB ID

HMDB0028919

Secondary Accession Numbers

HMDB28919

Metabolite Identification

Common Name

Isoleucyl-Tyrosine

Description

Isoleucyl-Tyrosine is a dipeptide composed of isoleucine 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

HMDB0028919
     RDKit          3D
Isoleucyl-Tyrosine
 43 43  0  0  0  0  0  0  0  0999 V2000
   -1.2606    1.6299    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    0.9545    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    0.1338   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    0.8973   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.2464   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -1.7430   -1.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -1.5068   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -1.6958   -1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -1.5988    0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -1.9021   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.2365    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    0.2094    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.9877    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    2.3564    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    2.9690    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    4.3725    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.2138   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.8384   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -3.3940    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -4.1029    0.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -3.8928   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    1.7904    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    2.6735    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.1021    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.7498    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    0.3126    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -0.0344    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.2196   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    1.7608   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    1.1863   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -1.8900    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -2.7647   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.5506   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.4401    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.7808   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -1.6705    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -1.6315    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.4999    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    2.9929    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.7489    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.6649   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.2311   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -4.4138    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 26  1  0
  3 27  1  0
  4 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


  Mrv1652304062013532D          

 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
    3.9381   -5.8855    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
    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
  6  8  1  0  0  0  0
  8  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>
HMDB0028919

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O4/c1-3-9(2)13(16)14(19)17-12(15(20)21)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)

> <INCHI_KEY>
MUFXDFWAJSPHIQ-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O4

> <MOLECULAR_WEIGHT>
294.3462

> <EXACT_MASS>
294.157957202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.31676424629459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-0.6949091447810058

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.546212698835271

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6653648961491863

> <JCHEM_PKA_STRONGEST_BASIC>
8.465021281358379

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
77.99119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028919
     RDKit          3D
Isoleucyl-Tyrosine
 43 43  0  0  0  0  0  0  0  0999 V2000
   -1.2606    1.6299    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    0.9545    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    0.1338   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    0.8973   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.2464   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -1.7430   -1.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -1.5068   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -1.6958   -1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -1.5988    0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -1.9021   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.2365    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    0.2094    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.9877    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    2.3564    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    2.9690    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    4.3725    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.2138   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.8384   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -3.3940    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -4.1029    0.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -3.8928   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    1.7904    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    2.6735    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.1021    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.7498    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    0.3126    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -0.0344    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.2196   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    1.7608   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    1.1863   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -1.8900    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -2.7647   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.5506   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.4401    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.7808   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -1.6705    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -1.6315    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.4999    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    2.9929    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.7489    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.6649   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.2311   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -4.4138    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 26  1  0
  3 27  1  0
  4 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       7.351 -10.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.327 -10.404   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
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    HMDB0028919
HETATM    1  C1  UNL     1      -1.261   1.630   0.770  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.572   0.954   0.940  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.078   0.134  -0.169  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.238   0.897  -1.473  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.584  -1.246  -0.362  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.330  -1.743  -1.559  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.194  -1.507  -0.624  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.815  -1.696  -1.837  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.127  -1.599   0.338  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.215  -1.902  -0.064  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.338  -1.237   0.602  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.447   0.209   0.551  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.944   0.988   1.557  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.050   2.356   1.509  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.661   2.969   0.449  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.768   4.373   0.401  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.168   2.214  -0.564  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.062   0.838  -0.514  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.434  -3.394   0.159  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.534  -4.103   0.612  1.00  0.00           O  
HETATM   21  O4  UNL     1       2.664  -3.893  -0.165  1.00  0.00           O  
HETATM   22  H1  UNL     1      -0.772   1.790   1.776  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.364   2.673   0.375  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.552   1.102   0.114  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.319   1.750   1.251  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.518   0.313   1.875  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.209  -0.034   0.111  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.788   0.220  -2.159  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.919   1.761  -1.272  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.293   1.186  -1.927  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.899  -1.890   0.520  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.464  -2.765  -1.457  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.748  -1.551  -2.415  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.356  -1.440   1.324  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.316  -1.781  -1.190  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.296  -1.671   0.159  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.375  -1.631   1.667  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.453   0.500   2.410  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.660   2.993   2.293  1.00  0.00           H  
HETATM   40  H19 UNL     1       3.614   4.749   0.829  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.652   2.665  -1.408  1.00  0.00           H  
HETATM   42  H21 UNL     1       3.466   0.231  -1.323  1.00  0.00           H  
HETATM   43  H22 UNL     1       3.283  -4.414   0.418  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4    5   27
CONECT    4   28   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

HMDB0028919
     RDKit          3D
Isoleucyl-Tyrosine
 43 43  0  0  0  0  0  0  0  0999 V2000
   -1.2606    1.6299    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    0.9545    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    0.1338   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    0.8973   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.2464   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -1.7430   -1.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -1.5068   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -1.6958   -1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -1.5988    0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -1.9021   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.2365    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    0.2094    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.9877    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    2.3564    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    2.9690    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    4.3725    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.2138   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.8384   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -3.3940    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -4.1029    0.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -3.8928   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    1.7904    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    2.6735    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.1021    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.7498    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    0.3126    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -0.0344    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.2196   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    1.7608   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    1.1863   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -1.8900    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -2.7647   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.5506   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.4401    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.7808   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -1.6705    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -1.6315    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.4999    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    2.9929    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.7489    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.6649   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.2311   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -4.4138    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 26  1  0
  3 27  1  0
  4 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
I-y dipeptide	HMDB
Ile-tyr	HMDB
Isoleucine tyrosine dipeptide	HMDB
Isoleucine-tyrosine dipeptide	HMDB
Isoleucyltyrosine	HMDB
IY dipeptide	HMDB
L-Isoleucyl-L-tyrosine	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(4-hydroxyphenyl)propanoate	HMDB
Isoleucyl-tyrosine	MeSH

Chemical Formula

C₁₅H₂₂N₂O₄

Average Molecular Weight

294.3462

Monoisotopic Molecular Weight

294.157957202

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H22N2O4/c1-3-9(2)13(16)14(19)17-12(15(20)21)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)

InChI Key

MUFXDFWAJSPHIQ-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
Isoleucine 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

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028919)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-0.69	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.14 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.69	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	8.47	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	77.99 m³·mol⁻¹	ChemAxon
Polarizability	31.32 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]+	171.197	31661259
DarkChem	[M-H]-	169.006	31661259
DeepCCS	[M+H]+	172.024	30932474
DeepCCS	[M-H]-	169.666	30932474
DeepCCS	[M-2H]-	202.552	30932474
DeepCCS	[M+Na]+	178.117	30932474
AllCCS	[M+H]+	170.6	32859911
AllCCS	[M+H-H2O]+	167.5	32859911
AllCCS	[M+NH4]+	173.5	32859911
AllCCS	[M+Na]+	174.3	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.36 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6033 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	177.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1249.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	359.3 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	335.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	449.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	745.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	366.6 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	1055.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	320.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	362.0 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	105.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Tyrosine	CCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	3806.5	Standard polar	33892256
Isoleucyl-Tyrosine	CCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2371.3	Standard non polar	33892256
Isoleucyl-Tyrosine	CCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2637.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Tyrosine,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2597.0	Semi standard non polar	33892256
Isoleucyl-Tyrosine,1TMS,isomer #2	CCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2551.0	Semi standard non polar	33892256
Isoleucyl-Tyrosine,1TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2607.4	Semi standard non polar	33892256
Isoleucyl-Tyrosine,1TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2561.8	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TMS,isomer #1	CCC(C)C(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2561.5	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2618.8	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2574.6	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2544.5	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TMS,isomer #5	CCC(C)C(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2485.2	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TMS,isomer #6	CCC(C)C(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2731.9	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2561.3	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #1	CCC(C)C(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	2580.5	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #1	CCC(C)C(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	2475.9	Standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #2	CCC(C)C(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	2547.0	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #2	CCC(C)C(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	2525.7	Standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #3	CCC(C)C(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	2773.4	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #3	CCC(C)C(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	2559.6	Standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #4	CCC(C)C(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	2592.7	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #4	CCC(C)C(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	2534.0	Standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #5	CCC(C)C(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	2656.4	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #5	CCC(C)C(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	2604.2	Standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #6	CCC(C)C(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	2496.1	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #6	CCC(C)C(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	2543.0	Standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #7	CCC(C)C(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	2692.2	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TMS,isomer #7	CCC(C)C(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	2665.0	Standard non polar	33892256
Isoleucyl-Tyrosine,4TMS,isomer #1	CCC(C)C(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	2715.8	Semi standard non polar	33892256
Isoleucyl-Tyrosine,4TMS,isomer #1	CCC(C)C(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	2598.8	Standard non polar	33892256
Isoleucyl-Tyrosine,4TMS,isomer #2	CCC(C)C(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	2572.9	Semi standard non polar	33892256
Isoleucyl-Tyrosine,4TMS,isomer #2	CCC(C)C(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	2541.5	Standard non polar	33892256
Isoleucyl-Tyrosine,4TMS,isomer #3	CCC(C)C(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	2762.7	Semi standard non polar	33892256
Isoleucyl-Tyrosine,4TMS,isomer #3	CCC(C)C(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	2651.4	Standard non polar	33892256
Isoleucyl-Tyrosine,4TMS,isomer #4	CCC(C)C(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	2682.9	Semi standard non polar	33892256
Isoleucyl-Tyrosine,4TMS,isomer #4	CCC(C)C(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	2685.2	Standard non polar	33892256
Isoleucyl-Tyrosine,5TMS,isomer #1	CCC(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)N([Si](C)(C)C)[Si](C)(C)C	2780.0	Semi standard non polar	33892256
Isoleucyl-Tyrosine,5TMS,isomer #1	CCC(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)N([Si](C)(C)C)[Si](C)(C)C	2676.6	Standard non polar	33892256
Isoleucyl-Tyrosine,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2886.5	Semi standard non polar	33892256
Isoleucyl-Tyrosine,1TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2839.1	Semi standard non polar	33892256
Isoleucyl-Tyrosine,1TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2858.2	Semi standard non polar	33892256
Isoleucyl-Tyrosine,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2841.4	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #1	CCC(C)C(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	3092.5	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #2	CCC(C)C(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	3151.9	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #3	CCC(C)C(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	3099.5	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #4	CCC(C)C(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	3037.6	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #5	CCC(C)C(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	3004.4	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #6	CCC(C)C(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	3186.0	Semi standard non polar	33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #7	CCC(C)C(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	3072.7	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #1	CCC(C)C(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	3305.0	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #1	CCC(C)C(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	3041.3	Standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #2	CCC(C)C(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	3282.9	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #2	CCC(C)C(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	3090.6	Standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #3	CCC(C)C(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	3494.6	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #3	CCC(C)C(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	3082.8	Standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #4	CCC(C)C(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	3363.2	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #4	CCC(C)C(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	3060.9	Standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #5	CCC(C)C(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	3369.9	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #5	CCC(C)C(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	3115.8	Standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #6	CCC(C)C(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	3219.6	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #6	CCC(C)C(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	3098.9	Standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #7	CCC(C)C(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	3411.4	Semi standard non polar	33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #7	CCC(C)C(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	3155.9	Standard non polar	33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #1	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3665.5	Semi standard non polar	33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #1	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3276.9	Standard non polar	33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #2	CCC(C)C(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	3509.3	Semi standard non polar	33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #2	CCC(C)C(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	3255.5	Standard non polar	33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #3	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3710.9	Semi standard non polar	33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #3	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3308.1	Standard non polar	33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #4	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3589.2	Semi standard non polar	33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #4	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.2	Standard non polar	33892256
Isoleucyl-Tyrosine,5TBDMS,isomer #1	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3934.4	Semi standard non polar	33892256
Isoleucyl-Tyrosine,5TBDMS,isomer #1	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3525.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-9610000000-d0ebfc806b14ba4c1678	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Tyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-9842100000-ed80628253450b9c1341	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-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 - Isoleucyl-Tyrosine 10V, Positive-QTOF	splash10-002k-5490000000-80f181be483267600865	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 20V, Positive-QTOF	splash10-00kr-9510000000-ca142e2504f80902572f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 40V, Positive-QTOF	splash10-0aor-9100000000-21adc9aa96bdb4b90b9c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 10V, Negative-QTOF	splash10-0006-0290000000-df549940b50171df6c06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 20V, Negative-QTOF	splash10-01u4-1950000000-ebfda0ca851680d84a31	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 40V, Negative-QTOF	splash10-0c0u-9800000000-9a71ce66ed08618a6018	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 10V, Negative-QTOF	splash10-0006-0290000000-7815662c0219e100a0ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 20V, Negative-QTOF	splash10-0089-3900000000-6d3b9a10064483d88caf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 40V, Negative-QTOF	splash10-00dl-9500000000-43004a36a13619f4179d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 10V, Positive-QTOF	splash10-0002-1690000000-127ae3a1f9b35e1c975b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 20V, Positive-QTOF	splash10-00kr-9700000000-ec6d4e7c89e2c52f327b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 40V, Positive-QTOF	splash10-0aor-9400000000-fda7cb0d5337be208e63	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111947

KNApSAcK ID

Not Available

Chemspider ID

303558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

342468

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

Dixon HB: A reaction of glucose with peptides. Biochem J. 1972 Aug;129(1):203-8. [PubMed:4646775 ]

Showing metabocard for Isoleucyl-Tyrosine (HMDB0028919)

MOL for HMDB0028919 (Isoleucyl-Tyrosine)

3D MOL for HMDB0028919 (Isoleucyl-Tyrosine)

3D SDF for HMDB0028919 (Isoleucyl-Tyrosine)

3D-SDF for HMDB0028919 (Isoleucyl-Tyrosine)

PDB for HMDB0028919 (Isoleucyl-Tyrosine)

3D PDB for HMDB0028919 (Isoleucyl-Tyrosine)

SMILES for HMDB0028919 (Isoleucyl-Tyrosine)

INCHI for HMDB0028919 (Isoleucyl-Tyrosine)

Structure for HMDB0028919 (Isoleucyl-Tyrosine)

3D Structure for HMDB0028919 (Isoleucyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra