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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:57 UTC

Update Date

2021-09-14 15:43:52 UTC

HMDB ID

HMDB0028909

Secondary Accession Numbers

HMDB28909

Metabolite Identification

Common Name

Isoleucyl-Histidine

Description

Isoleucyl-Histidine is a dipeptide composed of isoleucine and histidine. 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

HMDB0028909
     RDKit          3D
Isoleucyl-Histidine
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.0623    0.0642    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775    0.7538    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -0.0314   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.1731   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    0.6106   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.9449   -1.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.6846   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.8108    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.4806    0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -0.3932    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -1.1121    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.5349   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.9727   -1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.2347   -2.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.6457   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    0.4614   -0.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.9467    2.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -1.4282    2.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -0.9492    3.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    0.6765    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -0.0920    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.8931    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    1.7540    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    0.7813    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -1.0267   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.8521   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -0.5837   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -0.8437   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    0.0110   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    2.4999   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    1.8479   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -1.3848    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.6881    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.0046    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -2.1780    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -1.7853   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.4052   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    0.9865    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -1.4298    3.4658 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
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
M  END


  Mrv1652304062013522D          

 19 19  0  0  0  0            999 V2000
    6.9257   -2.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -4.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -2.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -4.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -4.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760   -2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884   -2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4107   -2.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2548   -3.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361   -3.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161   -4.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658   -4.5316    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
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028909

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N)C(=O)NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)

> <INCHI_KEY>
QNBYCZTZNOVDMI-UHFFFAOYSA-N

> <FORMULA>
C12H20N4O3

> <MOLECULAR_WEIGHT>
268.3122

> <EXACT_MASS>
268.153540526

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.944144029623946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-2.7763597715539827

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.795248960735915

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.59554490415041

> <JCHEM_PKA_STRONGEST_BASIC>
8.514106900166357

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000002

> <JCHEM_REFRACTIVITY>
68.95299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-methylpentanamido)-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028909
     RDKit          3D
Isoleucyl-Histidine
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.0623    0.0642    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775    0.7538    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -0.0314   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.1731   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    0.6106   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.9449   -1.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.6846   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.8108    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.4806    0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -0.3932    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -1.1121    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.5349   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.9727   -1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.2347   -2.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.6457   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    0.4614   -0.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.9467    2.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -1.4282    2.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -0.9492    3.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    0.6765    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -0.0920    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.8931    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    1.7540    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    0.7813    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -1.0267   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.8521   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -0.5837   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -0.8437   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    0.0110   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    2.4999   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    1.8479   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -1.3848    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.6881    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.0046    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -2.1780    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -1.7853   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.4052   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    0.9865    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -1.4298    3.4658 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
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  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      12.928  -5.549   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      11.920  -6.713   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.424  -8.168   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.408  -6.422   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.904  -4.967   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.399  -7.586   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.904  -9.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.887  -7.295   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.879  -8.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.440  -5.840   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.449  -4.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.961  -4.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.085  -3.914   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      19.433  -4.658   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      19.142  -6.171   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      17.614  -6.361   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.944  -7.295   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.457  -7.586   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.936  -8.459   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   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0028909
HETATM    1  C1  UNL     1      -4.062   0.064   1.276  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.877   0.754   0.674  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.386  -0.031  -0.503  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.438  -0.173  -1.576  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.171   0.611  -1.142  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.490   1.945  -1.603  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.029   0.685  -0.216  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.472   1.811   0.029  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.526  -0.481   0.413  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.643  -0.393   1.317  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.867  -1.112   0.776  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.304  -0.535  -0.521  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.853  -0.973  -1.733  1.00  0.00           C  
HETATM   14  N3  UNL     1       3.451  -0.235  -2.679  1.00  0.00           N  
HETATM   15  C11 UNL     1       4.260   0.646  -2.064  1.00  0.00           C  
HETATM   16  N4  UNL     1       4.169   0.461  -0.742  1.00  0.00           N  
HETATM   17  C12 UNL     1       1.335  -0.947   2.655  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.209  -1.428   2.922  1.00  0.00           O  
HETATM   19  O3  UNL     1       2.288  -0.949   3.657  1.00  0.00           O  
HETATM   20  H1  UNL     1      -4.517   0.677   2.099  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.869  -0.092   0.531  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.762  -0.893   1.770  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.170   1.754   0.324  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.061   0.781   1.427  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.066  -1.027  -0.141  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.796   0.852  -1.813  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.991  -0.584  -2.491  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.243  -0.844  -1.261  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.949   0.011  -2.050  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.636   2.500  -1.792  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.018   1.848  -2.492  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.068  -1.385   0.171  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.935   0.688   1.396  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.664  -1.005   1.528  1.00  0.00           H  
HETATM   35  H16 UNL     1       2.619  -2.178   0.636  1.00  0.00           H  
HETATM   36  H17 UNL     1       2.129  -1.785  -1.891  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.902   1.405  -2.536  1.00  0.00           H  
HETATM   38  H19 UNL     1       4.673   0.986   0.029  1.00  0.00           H  
HETATM   39  H20 UNL     1       3.164  -1.430   3.466  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4    5   25
CONECT    4   26   27   28
CONECT    5    6    7   29
CONECT    6   30   31
CONECT    7    8    8    9
CONECT    9   10   32
CONECT   10   11   17   33
CONECT   11   12   34   35
CONECT   12   13   13   16
CONECT   13   14   36
CONECT   14   15   15
CONECT   15   16   37
CONECT   16   38
CONECT   17   18   18   19
CONECT   19   39
END

HMDB0028909
     RDKit          3D
Isoleucyl-Histidine
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.0623    0.0642    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775    0.7538    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -0.0314   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.1731   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    0.6106   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.9449   -1.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.6846   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.8108    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.4806    0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -0.3932    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -1.1121    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.5349   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.9727   -1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.2347   -2.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.6457   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    0.4614   -0.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.9467    2.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -1.4282    2.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -0.9492    3.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    0.6765    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -0.0920    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.8931    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    1.7540    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    0.7813    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -1.0267   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.8521   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -0.5837   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -0.8437   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    0.0110   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    2.4999   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    1.8479   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -1.3848    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.6881    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.0046    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -2.1780    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -1.7853   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.4052   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    0.9865    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -1.4298    3.4658 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
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
I-H dipeptide	HMDB
IH dipeptide	HMDB
Ile-his	HMDB
Isoleucine histidine dipeptide	HMDB
Isoleucine-histidine dipeptide	HMDB
Isoleucylhistidine	HMDB
L-Isoleucyl-L-histidine	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoate	HMDB

Chemical Formula

C₁₂H₂₀N₄O₃

Average Molecular Weight

268.3122

Monoisotopic Molecular Weight

268.153540526

IUPAC Name

2-(2-amino-3-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

2-(2-amino-3-methylpentanamido)-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(=O)NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)

InChI Key

QNBYCZTZNOVDMI-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
Histidine 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
Imidazolyl carboxylic acid derivative
N-acyl-amine
Fatty amide
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028909)

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	-2.59	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.34 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.95 m³·mol⁻¹	ChemAxon
Polarizability	27.94 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]+	163.455	31661259
DarkChem	[M-H]-	162.364	31661259
DeepCCS	[M+H]+	160.542	30932474
DeepCCS	[M-H]-	158.184	30932474
DeepCCS	[M-2H]-	191.069	30932474
DeepCCS	[M+Na]+	166.635	30932474
AllCCS	[M+H]+	162.8	32859911
AllCCS	[M+H-H2O]+	159.6	32859911
AllCCS	[M+NH4]+	165.7	32859911
AllCCS	[M+Na]+	166.6	32859911
AllCCS	[M-H]-	163.7	32859911
AllCCS	[M+Na-2H]-	164.0	32859911
AllCCS	[M+HCOO]-	164.5	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.	2.1 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1604 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	391.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	476.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	61.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	52.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.5 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	276.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	841.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	622.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	76.6 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	822.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	445.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	617.9 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	325.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Histidine	CCC(C)C(N)C(=O)NC(CC1=CN=CN1)C(O)=O	3245.0	Standard polar	33892256
Isoleucyl-Histidine	CCC(C)C(N)C(=O)NC(CC1=CN=CN1)C(O)=O	2160.1	Standard non polar	33892256
Isoleucyl-Histidine	CCC(C)C(N)C(=O)NC(CC1=CN=CN1)C(O)=O	2526.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Histidine,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2492.7	Semi standard non polar	33892256
Isoleucyl-Histidine,1TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	2530.9	Semi standard non polar	33892256
Isoleucyl-Histidine,1TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2450.8	Semi standard non polar	33892256
Isoleucyl-Histidine,1TMS,isomer #4	CCC(C)C(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2560.1	Semi standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2519.7	Semi standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2303.1	Standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2441.7	Semi standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2345.1	Standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #3	CCC(C)C(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2538.8	Semi standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #3	CCC(C)C(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2305.4	Standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #4	CCC(C)C(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2624.7	Semi standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #4	CCC(C)C(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2464.3	Standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #5	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2484.0	Semi standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #5	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2401.9	Standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2590.6	Semi standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2386.8	Standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #7	CCC(C)C(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2507.2	Semi standard non polar	33892256
Isoleucyl-Histidine,2TMS,isomer #7	CCC(C)C(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2446.9	Standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #1	CCC(C)C(C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2594.9	Semi standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #1	CCC(C)C(C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2429.5	Standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2469.8	Semi standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2383.5	Standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2561.9	Semi standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2388.0	Standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2494.7	Semi standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2472.3	Standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #5	CCC(C)C(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2586.1	Semi standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #5	CCC(C)C(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2528.7	Standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #6	CCC(C)C(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2729.2	Semi standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #6	CCC(C)C(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2518.1	Standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2564.8	Semi standard non polar	33892256
Isoleucyl-Histidine,3TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2479.8	Standard non polar	33892256
Isoleucyl-Histidine,4TMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2606.8	Semi standard non polar	33892256
Isoleucyl-Histidine,4TMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2523.7	Standard non polar	33892256
Isoleucyl-Histidine,4TMS,isomer #2	CCC(C)C(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2681.4	Semi standard non polar	33892256
Isoleucyl-Histidine,4TMS,isomer #2	CCC(C)C(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2535.5	Standard non polar	33892256
Isoleucyl-Histidine,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2538.3	Semi standard non polar	33892256
Isoleucyl-Histidine,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2495.8	Standard non polar	33892256
Isoleucyl-Histidine,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2720.3	Semi standard non polar	33892256
Isoleucyl-Histidine,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2620.6	Standard non polar	33892256
Isoleucyl-Histidine,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2749.8	Semi standard non polar	33892256
Isoleucyl-Histidine,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2640.0	Standard non polar	33892256
Isoleucyl-Histidine,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	2754.4	Semi standard non polar	33892256
Isoleucyl-Histidine,1TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	2757.7	Semi standard non polar	33892256
Isoleucyl-Histidine,1TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2682.0	Semi standard non polar	33892256
Isoleucyl-Histidine,1TBDMS,isomer #4	CCC(C)C(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2835.9	Semi standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	2967.9	Semi standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	2721.3	Standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2892.6	Semi standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2765.0	Standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #3	CCC(C)C(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3032.7	Semi standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #3	CCC(C)C(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2732.0	Standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #4	CCC(C)C(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3042.5	Semi standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #4	CCC(C)C(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2819.0	Standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #5	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2942.9	Semi standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #5	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2782.0	Standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3079.9	Semi standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2782.8	Standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3003.2	Semi standard non polar	33892256
Isoleucyl-Histidine,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2818.2	Standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #1	CCC(C)C(C(=O)NC(CC1=CN=C[NH]1)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	3244.8	Semi standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #1	CCC(C)C(C(=O)NC(CC1=CN=C[NH]1)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	2957.1	Standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3120.5	Semi standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2930.5	Standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3232.0	Semi standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2960.5	Standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3169.6	Semi standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3037.4	Standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #5	CCC(C)C(C(=O)N(C(CC1=CN=C[NH]1)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	3226.1	Semi standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #5	CCC(C)C(C(=O)N(C(CC1=CN=C[NH]1)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	3033.2	Standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #6	CCC(C)C(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3389.6	Semi standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #6	CCC(C)C(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3036.6	Standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3255.3	Semi standard non polar	33892256
Isoleucyl-Histidine,3TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3015.0	Standard non polar	33892256
Isoleucyl-Histidine,4TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN=C[NH]1)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	3449.9	Semi standard non polar	33892256
Isoleucyl-Histidine,4TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN=C[NH]1)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	3203.9	Standard non polar	33892256
Isoleucyl-Histidine,4TBDMS,isomer #2	CCC(C)C(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	3545.4	Semi standard non polar	33892256
Isoleucyl-Histidine,4TBDMS,isomer #2	CCC(C)C(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	3225.6	Standard non polar	33892256
Isoleucyl-Histidine,4TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3378.1	Semi standard non polar	33892256
Isoleucyl-Histidine,4TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.4	Standard non polar	33892256
Isoleucyl-Histidine,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	3569.7	Semi standard non polar	33892256
Isoleucyl-Histidine,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	3275.4	Standard non polar	33892256
Isoleucyl-Histidine,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	3774.3	Semi standard non polar	33892256
Isoleucyl-Histidine,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	3497.7	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-Histidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qi-9320000000-8100b55f67aba1bad57a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Histidine GC-MS (1 TMS) - 70eV, Positive	splash10-009i-9220000000-0a243316263eb52fc9fe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Histidine 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-Histidine 10V, Positive-QTOF	splash10-0gbi-5290000000-0d29b0c52cde5cb64fa8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 20V, Positive-QTOF	splash10-00kr-9310000000-095d9e76bebe4bd67638	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 40V, Positive-QTOF	splash10-0aor-9000000000-4f2e7452e3c30845a120	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 10V, Negative-QTOF	splash10-014i-0190000000-3eb77ee7426583b07f62	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 20V, Negative-QTOF	splash10-0wvs-2970000000-76e718f3797488a5c413	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 40V, Negative-QTOF	splash10-0pcc-9500000000-f7a1edd9da8b414e4c51	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 10V, Negative-QTOF	splash10-014i-0190000000-fe50ae5f26f18d664a56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 20V, Negative-QTOF	splash10-0a4i-4900000000-5eac80d00e63e9cb95c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 40V, Negative-QTOF	splash10-07vi-9600000000-c16dca782cfeeda6cbff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 10V, Positive-QTOF	splash10-014i-0190000000-4a6c25d82abbb4c0859b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 20V, Positive-QTOF	splash10-03dr-4900000000-cebc1d713ca0e770cf76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Histidine 40V, Positive-QTOF	splash10-07cv-9200000000-e554f59f5b559bd44564	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111938

KNApSAcK ID

Not Available

Chemspider ID

16568325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218219

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-Histidine (HMDB0028909)

MOL for HMDB0028909 (Isoleucyl-Histidine)

3D MOL for HMDB0028909 (Isoleucyl-Histidine)

3D SDF for HMDB0028909 (Isoleucyl-Histidine)

3D-SDF for HMDB0028909 (Isoleucyl-Histidine)

PDB for HMDB0028909 (Isoleucyl-Histidine)

3D PDB for HMDB0028909 (Isoleucyl-Histidine)

SMILES for HMDB0028909 (Isoleucyl-Histidine)

INCHI for HMDB0028909 (Isoleucyl-Histidine)

Structure for HMDB0028909 (Isoleucyl-Histidine)

3D Structure for HMDB0028909 (Isoleucyl-Histidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra