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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:58 UTC

Update Date

2021-09-14 15:43:52 UTC

HMDB ID

HMDB0028914

Secondary Accession Numbers

HMDB28914

Metabolite Identification

Common Name

Isoleucyl-Phenylalanine

Description

Isoleucyl-Phenylalanine is a dipeptide composed of isoleucine and phenylalanine. 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

HMDB0028914
     RDKit          3D
Isoleucyl-Phenylalanine
 42 42  0  0  0  0  0  0  0  0999 V2000
   -4.7542    1.2848   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.4080   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    0.2952    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    0.5490    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    0.2864    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.8305    1.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    0.1365   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    1.0209   -1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.0086   -0.4206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.2228   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -1.4298   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -0.2842   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.7656   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    1.8002    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    1.8189    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.7741    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -0.2695    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -2.4623   -2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -3.1973   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -2.8270   -3.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757    1.8686   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978    1.6883    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    0.2258   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    2.3658    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    1.3724   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.6595   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.1220    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    0.1472    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    1.6628    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.1965    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.8458    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.7317    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -1.7069    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.3938   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -1.6987   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -2.3327   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.7605   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.6020   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    2.6602    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.8128    3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.0565    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -3.6666   -3.3226 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
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
M  END


  Mrv1652304062013532D          

 20 20  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
    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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028914

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)

> <INCHI_KEY>
WMDZARSFSMZOQO-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O3

> <MOLECULAR_WEIGHT>
278.3468

> <EXACT_MASS>
278.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.312370795904265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-3-methylpentanamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.391690766887702

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.730059426210264

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.946913792385565

> <JCHEM_PKA_STRONGEST_BASIC>
8.506625408402959

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
76.0103

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-methylpentanamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028914
     RDKit          3D
Isoleucyl-Phenylalanine
 42 42  0  0  0  0  0  0  0  0999 V2000
   -4.7542    1.2848   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.4080   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    0.2952    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    0.5490    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    0.2864    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.8305    1.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    0.1365   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    1.0209   -1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.0086   -0.4206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.2228   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -1.4298   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -0.2842   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.7656   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    1.8002    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    1.8189    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.7741    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -0.2695    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -2.4623   -2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -3.1973   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -2.8270   -3.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757    1.8686   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978    1.6883    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    0.2258   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    2.3658    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    1.3724   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.6595   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.1220    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    0.1472    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    1.6628    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.1965    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.8458    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.7317    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -1.7069    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.3938   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -1.6987   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -2.3327   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.7605   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.6020   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    2.6602    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.8128    3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.0565    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -3.6666   -3.3226 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
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  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  C   UNK     0      16.425  -8.658   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.912  -8.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.392  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.904  -9.531   0.000  0.00  0.00           O+0
HETATM   20  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   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0028914
HETATM    1  C1  UNL     1      -4.754   1.285  -0.713  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.236   1.408  -0.518  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.856   0.295   0.419  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.653   0.549   1.708  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.394   0.286   0.801  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.193  -0.831   1.697  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.482   0.136  -0.352  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.440   1.021  -1.279  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.356  -1.009  -0.421  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.279  -1.223  -1.526  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.652  -1.430  -0.954  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.140  -0.284  -0.163  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.853   0.766  -0.688  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.277   1.800   0.101  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.002   1.819   1.439  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.289   0.774   1.977  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.860  -0.269   1.186  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.910  -2.462  -2.260  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.051  -3.197  -1.959  1.00  0.00           O  
HETATM   20  O3  UNL     1       1.685  -2.827  -3.352  1.00  0.00           O  
HETATM   21  H1  UNL     1      -5.076   1.869  -1.605  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.298   1.688   0.149  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.058   0.226  -0.831  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.035   2.366   0.005  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.720   1.372  -1.499  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.121  -0.659  -0.036  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.140   0.122   2.578  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.667   0.147   1.579  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.670   1.663   1.856  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.147   1.196   1.393  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.236  -0.846   2.103  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.500  -1.732   1.281  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.298  -1.707   0.347  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.213  -0.394  -2.246  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.378  -1.699  -1.770  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.605  -2.333  -0.306  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.074   0.761  -1.736  1.00  0.00           H  
HETATM   38  H18 UNL     1       4.843   2.602  -0.396  1.00  0.00           H  
HETATM   39  H19 UNL     1       4.360   2.660   2.023  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.085   0.813   3.036  1.00  0.00           H  
HETATM   41  H21 UNL     1       2.305  -1.056   1.677  1.00  0.00           H  
HETATM   42  H22 UNL     1       2.262  -3.667  -3.323  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4    5   26
CONECT    4   27   28   29
CONECT    5    6    7   30
CONECT    6   31   32
CONECT    7    8    8    9
CONECT    9   10   33
CONECT   10   11   18   34
CONECT   11   12   35   36
CONECT   12   13   13   17
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   41
CONECT   18   19   19   20
CONECT   20   42
END

HMDB0028914
     RDKit          3D
Isoleucyl-Phenylalanine
 42 42  0  0  0  0  0  0  0  0999 V2000
   -4.7542    1.2848   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.4080   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    0.2952    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    0.5490    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    0.2864    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.8305    1.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    0.1365   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    1.0209   -1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.0086   -0.4206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.2228   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -1.4298   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -0.2842   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.7656   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    1.8002    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    1.8189    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.7741    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -0.2695    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -2.4623   -2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -3.1973   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -2.8270   -3.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757    1.8686   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978    1.6883    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    0.2258   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    2.3658    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    1.3724   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.6595   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.1220    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    0.1472    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    1.6628    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.1965    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.8458    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.7317    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -1.7069    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.3938   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -1.6987   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -2.3327   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.7605   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.6020   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    2.6602    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.8128    3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.0565    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -3.6666   -3.3226 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
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
I-F dipeptide	HMDB
IF dipeptide	HMDB
Ile-phe	HMDB
Isoleucine phenylalanine dipeptide	HMDB
Isoleucine-phenylalanine dipeptide	HMDB
Isoleucylphenylalanine	HMDB
L-Isoleucyl-L-phenylalanine	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-phenylpropanoate	HMDB

Chemical Formula

C₁₅H₂₂N₂O₃

Average Molecular Weight

278.3468

Monoisotopic Molecular Weight

278.16304258

IUPAC Name

2-(2-amino-3-methylpentanamido)-3-phenylpropanoic acid

Traditional Name

2-(2-amino-3-methylpentanamido)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)

InChI Key

WMDZARSFSMZOQO-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
Phenylalanine or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
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)

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	-0.39	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	-0.64	ALOGPS
logP	-0.39	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	76.01 m³·mol⁻¹	ChemAxon
Polarizability	30.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.748	31661259
DarkChem	[M-H]-	165.176	31661259
DeepCCS	[M+H]+	165.593	30932474
DeepCCS	[M-H]-	163.235	30932474
DeepCCS	[M-2H]-	196.121	30932474
DeepCCS	[M+Na]+	171.686	30932474
AllCCS	[M+H]+	167.6	32859911
AllCCS	[M+H-H2O]+	164.4	32859911
AllCCS	[M+NH4]+	170.6	32859911
AllCCS	[M+Na]+	171.4	32859911
AllCCS	[M-H]-	168.1	32859911
AllCCS	[M+Na-2H]-	168.6	32859911
AllCCS	[M+HCOO]-	169.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Phenylalanine	CCC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O	3573.4	Standard polar	33892256
Isoleucyl-Phenylalanine	CCC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O	2109.8	Standard non polar	33892256
Isoleucyl-Phenylalanine	CCC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O	2266.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Phenylalanine,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2244.2	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,1TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2297.2	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,1TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2252.7	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2278.4	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2268.1	Standard non polar	33892256
Isoleucyl-Phenylalanine,2TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2209.1	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,2TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2305.6	Standard non polar	33892256
Isoleucyl-Phenylalanine,2TMS,isomer #3	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2464.7	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,2TMS,isomer #3	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2335.1	Standard non polar	33892256
Isoleucyl-Phenylalanine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2311.7	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2318.6	Standard non polar	33892256
Isoleucyl-Phenylalanine,3TMS,isomer #1	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2434.4	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,3TMS,isomer #1	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2391.6	Standard non polar	33892256
Isoleucyl-Phenylalanine,3TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2258.8	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,3TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2343.9	Standard non polar	33892256
Isoleucyl-Phenylalanine,3TMS,isomer #3	CCC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2452.1	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,3TMS,isomer #3	CCC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2439.4	Standard non polar	33892256
Isoleucyl-Phenylalanine,4TMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2510.5	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,4TMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2478.3	Standard non polar	33892256
Isoleucyl-Phenylalanine,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2505.0	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,1TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2536.0	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,1TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2504.5	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2724.4	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2660.4	Standard non polar	33892256
Isoleucyl-Phenylalanine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2699.7	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2699.8	Standard non polar	33892256
Isoleucyl-Phenylalanine,2TBDMS,isomer #3	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2878.1	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,2TBDMS,isomer #3	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2690.8	Standard non polar	33892256
Isoleucyl-Phenylalanine,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2773.4	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2688.6	Standard non polar	33892256
Isoleucyl-Phenylalanine,3TBDMS,isomer #1	CCC(C)C(C(=O)NC(CC1=CC=CC=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	3065.1	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,3TBDMS,isomer #1	CCC(C)C(C(=O)NC(CC1=CC=CC=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	2905.8	Standard non polar	33892256
Isoleucyl-Phenylalanine,3TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2927.1	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,3TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2888.3	Standard non polar	33892256
Isoleucyl-Phenylalanine,3TBDMS,isomer #3	CCC(C)C(C(=O)N(C(CC1=CC=CC=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	3122.5	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,3TBDMS,isomer #3	CCC(C)C(C(=O)N(C(CC1=CC=CC=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	2934.1	Standard non polar	33892256
Isoleucyl-Phenylalanine,4TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CC=CC=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	3338.8	Semi standard non polar	33892256
Isoleucyl-Phenylalanine,4TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CC=CC=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	3156.3	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-Phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01px-9210000000-0cfa940861a38ccc4fbb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Phenylalanine GC-MS (1 TMS) - 70eV, Positive	splash10-00du-9101000000-f8bb0ba060dc53ecf845	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Phenylalanine 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-Phenylalanine 10V, Positive-QTOF	splash10-03g0-7290000000-13822eaecb7f211fdd69	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 20V, Positive-QTOF	splash10-014r-9310000000-64a7f3225bad43a21c1a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 40V, Positive-QTOF	splash10-0aou-9000000000-ad9bfae54f40363d9d86	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 10V, Negative-QTOF	splash10-004i-0190000000-0e9f83ff5aa8c1cdf95d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 20V, Negative-QTOF	splash10-01u0-2970000000-1770e24601dfdff326db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 40V, Negative-QTOF	splash10-06xx-9700000000-616500a6c75600245bfa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 10V, Negative-QTOF	splash10-004i-0190000000-921450e94b0856da71d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 20V, Negative-QTOF	splash10-0hfw-3900000000-7a8d541ca5993cc5840c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 40V, Negative-QTOF	splash10-0006-9500000000-3fc216cc448db8f49dba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 10V, Positive-QTOF	splash10-004i-1790000000-ab67311366693a93bebb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 20V, Positive-QTOF	splash10-00di-9700000000-667631b5c817481c92b6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Phenylalanine 40V, Positive-QTOF	splash10-0kmi-9500000000-c4af59ca1826e97dc857	2021-09-25	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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

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

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111943

KNApSAcK ID

Not Available

Chemspider ID

385352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

435728

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 Isoleucyl-Phenylalanine (HMDB0028914)

MOL for HMDB0028914 (Isoleucyl-Phenylalanine)

3D MOL for HMDB0028914 (Isoleucyl-Phenylalanine)

3D SDF for HMDB0028914 (Isoleucyl-Phenylalanine)

3D-SDF for HMDB0028914 (Isoleucyl-Phenylalanine)

PDB for HMDB0028914 (Isoleucyl-Phenylalanine)

3D PDB for HMDB0028914 (Isoleucyl-Phenylalanine)

SMILES for HMDB0028914 (Isoleucyl-Phenylalanine)

INCHI for HMDB0028914 (Isoleucyl-Phenylalanine)

Structure for HMDB0028914 (Isoleucyl-Phenylalanine)

3D Structure for HMDB0028914 (Isoleucyl-Phenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra