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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:43 UTC

Update Date

2021-09-14 15:44:18 UTC

HMDB ID

HMDB0029108

Secondary Accession Numbers

HMDB29108

Metabolite Identification

Common Name

Tyrosyl-Isoleucine

Description

Tyrosyl-Isoleucine is a dipeptide composed of tyrosine and isoleucine. 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

HMDB0029108
     RDKit          3D
Tyrosyl-Isoleucine
 43 43  0  0  0  0  0  0  0  0999 V2000
    1.5274   -0.0048   -2.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    0.9620   -3.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    2.0308   -3.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    2.8880   -4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    1.5397   -2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.6744   -1.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.0540    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    2.2460    0.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    0.0197    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    0.6028    2.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -0.7864    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.8014    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -3.0628    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -4.0167    3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -3.7367    4.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -4.6486    5.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -2.4781    4.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -1.5168    3.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    2.6352   -1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    2.6644   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    3.6351   -2.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.2935   -3.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -0.9415   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    0.4608   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    1.4635   -4.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.3989   -4.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    2.6772   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    2.7021   -5.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    2.4869   -4.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    3.9605   -3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    0.9684   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.3571   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.6540    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    1.1913    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    1.2199    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.3133    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -0.1334    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -3.2578    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -4.9935    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -5.5681    4.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -2.2439    5.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.5206    4.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    3.8475   -2.3356 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 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
  5 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
  9 33  1  0
 10 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


  Mrv1652304062014222D          

 21 21  0  0  0  0            999 V2000
    2.1434   -5.3625    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
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029108

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)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>
QJKMCQRFHJRIPU-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O4

> <MOLECULAR_WEIGHT>
294.3462

> <EXACT_MASS>
294.157957202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.477698363036126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-0.6948775969029195

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518604876559412

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7329707083393484

> <JCHEM_PKA_STRONGEST_BASIC>
8.020693648893962

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
77.9912

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029108
     RDKit          3D
Tyrosyl-Isoleucine
 43 43  0  0  0  0  0  0  0  0999 V2000
    1.5274   -0.0048   -2.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    0.9620   -3.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    2.0308   -3.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    2.8880   -4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    1.5397   -2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.6744   -1.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.0540    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    2.2460    0.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    0.0197    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    0.6028    2.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -0.7864    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.8014    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -3.0628    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -4.0167    3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -3.7367    4.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -4.6486    5.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -2.4781    4.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -1.5168    3.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    2.6352   -1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    2.6644   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    3.6351   -2.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.2935   -3.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -0.9415   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    0.4608   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    1.4635   -4.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.3989   -4.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    2.6772   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    2.7021   -5.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    2.4869   -4.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    3.9605   -3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    0.9684   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.3571   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.6540    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    1.1913    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    1.2199    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.3133    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -0.1334    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -3.2578    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -4.9935    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -5.5681    4.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -2.2439    5.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.5206    4.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    3.8475   -2.3356 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 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
  5 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
  9 33  1  0
 10 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  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.003 -11.550   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   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    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0029108
HETATM    1  C1  UNL     1       1.527  -0.005  -2.971  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.755   0.962  -3.792  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.025   2.031  -3.056  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.672   2.888  -4.115  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.027   1.540  -2.122  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.565   0.674  -1.072  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.099   1.054   0.104  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.385   2.246   0.386  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.499   0.020   1.091  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.163   0.603   2.225  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.698  -0.786   1.565  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.230  -1.801   2.548  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.169  -3.063   2.153  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.606  -4.017   3.050  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.658  -3.737   4.398  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.086  -4.649   5.354  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.260  -2.478   4.803  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.179  -1.517   3.901  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.828   2.635  -1.521  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.030   2.664  -0.295  1.00  0.00           O  
HETATM   21  O4  UNL     1      -2.359   3.635  -2.312  1.00  0.00           O  
HETATM   22  H1  UNL     1       2.450  -0.294  -3.551  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.983  -0.942  -2.719  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.920   0.461  -2.042  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.459   1.464  -4.507  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.042   0.399  -4.433  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.723   2.677  -2.481  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.187   2.702  -5.105  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.696   2.487  -4.223  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.670   3.960  -3.854  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.783   0.968  -2.763  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.753  -0.357  -1.209  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.220  -0.654   0.591  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.942   1.191   1.909  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.471   1.220   2.708  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.173  -1.313   0.703  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.448  -0.133   2.043  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.117  -3.258   1.074  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.910  -4.994   2.701  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.371  -5.568   4.999  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.298  -2.244   5.873  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.493  -0.521   4.231  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.348   3.847  -2.336  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   19   31
CONECT    6    7   32
CONECT    7    8    8    9
CONECT    9   10   11   33
CONECT   10   34   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

HMDB0029108
     RDKit          3D
Tyrosyl-Isoleucine
 43 43  0  0  0  0  0  0  0  0999 V2000
    1.5274   -0.0048   -2.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    0.9620   -3.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    2.0308   -3.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    2.8880   -4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    1.5397   -2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.6744   -1.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.0540    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    2.2460    0.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    0.0197    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    0.6028    2.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -0.7864    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.8014    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -3.0628    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -4.0167    3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -3.7367    4.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -4.6486    5.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -2.4781    4.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -1.5168    3.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    2.6352   -1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    2.6644   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    3.6351   -2.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.2935   -3.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -0.9415   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    0.4608   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    1.4635   -4.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.3989   -4.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    2.6772   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    2.7021   -5.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    2.4869   -4.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    3.9605   -3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    0.9684   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.3571   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.6540    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    1.1913    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    1.2199    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.3133    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -0.1334    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -3.2578    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -4.9935    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -5.5681    4.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -2.2439    5.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.5206    4.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    3.8475   -2.3356 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 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
  5 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
  9 33  1  0
 10 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 Stereo Labels

Synonyms

Value	Source
L-Tyrosyl-L-isoleucine	HMDB
Tyr-ile	HMDB
Tyrosine isoleucine dipeptide	HMDB
Tyrosine-isoleucine dipeptide	HMDB
Tyrosylisoleucine	HMDB
Y-I dipeptide	HMDB
YI dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoate	Generator, HMDB

Chemical Formula

C₁₅H₂₂N₂O₄

Average Molecular Weight

294.3462

Monoisotopic Molecular Weight

294.157957202

IUPAC Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid

Traditional Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)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

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.22 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.69	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	8.02	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	31.48 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]+	169.028	31661259
DarkChem	[M-H]-	169.797	31661259
DeepCCS	[M+H]+	172.411	30932474
DeepCCS	[M-H]-	170.053	30932474
DeepCCS	[M-2H]-	202.939	30932474
DeepCCS	[M+Na]+	178.504	30932474
AllCCS	[M+H]+	170.6	32859911
AllCCS	[M+H-H2O]+	167.5	32859911
AllCCS	[M+NH4]+	173.4	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Isoleucine	CCC(C)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	3783.4	Standard polar	33892256
Tyrosyl-Isoleucine	CCC(C)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	2332.5	Standard non polar	33892256
Tyrosyl-Isoleucine	CCC(C)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	2676.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Isoleucine,1TMS,isomer #1	CCC(C)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2598.7	Semi standard non polar	33892256
Tyrosyl-Isoleucine,1TMS,isomer #2	CCC(C)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2536.4	Semi standard non polar	33892256
Tyrosyl-Isoleucine,1TMS,isomer #3	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O	2598.6	Semi standard non polar	33892256
Tyrosyl-Isoleucine,1TMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2523.1	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TMS,isomer #1	CCC(C)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2535.6	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O	2585.4	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2540.3	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TMS,isomer #4	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2509.4	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2453.9	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2546.4	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TMS,isomer #7	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2717.8	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #1	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2551.0	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #1	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2480.3	Standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2541.0	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2455.0	Standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2587.6	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2516.2	Standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #4	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2747.8	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #4	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2574.8	Standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2507.9	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2546.4	Standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #6	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2654.2	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #6	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2616.3	Standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2655.9	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2647.4	Standard non polar	33892256
Tyrosyl-Isoleucine,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2579.1	Semi standard non polar	33892256
Tyrosyl-Isoleucine,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2545.2	Standard non polar	33892256
Tyrosyl-Isoleucine,4TMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2689.4	Semi standard non polar	33892256
Tyrosyl-Isoleucine,4TMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2600.5	Standard non polar	33892256
Tyrosyl-Isoleucine,4TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2737.8	Semi standard non polar	33892256
Tyrosyl-Isoleucine,4TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2637.0	Standard non polar	33892256
Tyrosyl-Isoleucine,4TMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2659.5	Semi standard non polar	33892256
Tyrosyl-Isoleucine,4TMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2681.1	Standard non polar	33892256
Tyrosyl-Isoleucine,5TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2741.4	Semi standard non polar	33892256
Tyrosyl-Isoleucine,5TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2672.3	Standard non polar	33892256
Tyrosyl-Isoleucine,1TBDMS,isomer #1	CCC(C)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2882.6	Semi standard non polar	33892256
Tyrosyl-Isoleucine,1TBDMS,isomer #2	CCC(C)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2822.4	Semi standard non polar	33892256
Tyrosyl-Isoleucine,1TBDMS,isomer #3	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	2847.3	Semi standard non polar	33892256
Tyrosyl-Isoleucine,1TBDMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2802.8	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TBDMS,isomer #1	CCC(C)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3060.3	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TBDMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3125.0	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3064.5	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TBDMS,isomer #4	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3002.0	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TBDMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2976.7	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TBDMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3045.4	Semi standard non polar	33892256
Tyrosyl-Isoleucine,2TBDMS,isomer #7	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3185.1	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #1	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3274.6	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #1	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3040.6	Standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3276.5	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3005.4	Standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3329.7	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3057.9	Standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #4	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3483.5	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #4	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3097.0	Standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3201.4	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3102.0	Standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #6	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3373.7	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #6	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3124.3	Standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3395.1	Semi standard non polar	33892256
Tyrosyl-Isoleucine,3TBDMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3142.9	Standard non polar	33892256
Tyrosyl-Isoleucine,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3502.8	Semi standard non polar	33892256
Tyrosyl-Isoleucine,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3253.4	Standard non polar	33892256
Tyrosyl-Isoleucine,4TBDMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3653.2	Semi standard non polar	33892256
Tyrosyl-Isoleucine,4TBDMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3277.7	Standard non polar	33892256
Tyrosyl-Isoleucine,4TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3696.5	Semi standard non polar	33892256
Tyrosyl-Isoleucine,4TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.6	Standard non polar	33892256
Tyrosyl-Isoleucine,4TBDMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3582.0	Semi standard non polar	33892256
Tyrosyl-Isoleucine,4TBDMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.0	Standard non polar	33892256
Tyrosyl-Isoleucine,5TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3917.9	Semi standard non polar	33892256
Tyrosyl-Isoleucine,5TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3513.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3910000000-3540993cac668d0d9d2f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-5191100000-4c09e1dc41e018f766bb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Isoleucine GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-04	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 - Tyrosyl-Isoleucine 10V, Positive-QTOF	splash10-002k-0590000000-dfb778358ddba11ffd15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 20V, Positive-QTOF	splash10-00kr-3920000000-76352140c2b05b42f7a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 40V, Positive-QTOF	splash10-0aor-4900000000-dc007113c8fcbd12171a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 10V, Negative-QTOF	splash10-0006-0090000000-94944900745d591d846d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 20V, Negative-QTOF	splash10-01sm-1890000000-f7262248b1daf35ee976	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 40V, Negative-QTOF	splash10-06si-6900000000-f2503f09c26229e12102	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 10V, Positive-QTOF	splash10-0002-0690000000-551ee78279fdd8a9efa3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 20V, Positive-QTOF	splash10-000i-1910000000-18a42bf875356447557a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 40V, Positive-QTOF	splash10-0abd-6900000000-7d694fca5fa45f4f3f28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 10V, Negative-QTOF	splash10-0006-0190000000-ec35727877b27ab87561	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 20V, Negative-QTOF	splash10-06ry-1920000000-544ad701e110e354f2a2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Isoleucine 40V, Negative-QTOF	splash10-0avi-8900000000-f8868cb2d159636df556	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	27015276	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	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

FDB112112

KNApSAcK ID

Not Available

Chemspider ID

14526371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14282475

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

Not Available

Showing metabocard for Tyrosyl-Isoleucine (HMDB0029108)

MOL for HMDB0029108 (Tyrosyl-Isoleucine)

3D MOL for HMDB0029108 (Tyrosyl-Isoleucine)

3D SDF for HMDB0029108 (Tyrosyl-Isoleucine)

3D-SDF for HMDB0029108 (Tyrosyl-Isoleucine)

PDB for HMDB0029108 (Tyrosyl-Isoleucine)

3D PDB for HMDB0029108 (Tyrosyl-Isoleucine)

SMILES for HMDB0029108 (Tyrosyl-Isoleucine)

INCHI for HMDB0029108 (Tyrosyl-Isoleucine)

Structure for HMDB0029108 (Tyrosyl-Isoleucine)

3D Structure for HMDB0029108 (Tyrosyl-Isoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra