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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:58 UTC

Update Date

2021-09-14 15:43:52 UTC

HMDB ID

HMDB0028912

Secondary Accession Numbers

HMDB28912

Metabolite Identification

Common Name

Isoleucyl-Lysine

Description

Isoleucyl-Lysine is a dipeptide composed of isoleucine and lysine. 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

HMDB0028912
     RDKit          3D
Isoleucyl-Lysine
 43 42  0  0  0  0  0  0  0  0999 V2000
   -3.0198    2.2549   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.8992   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -0.1422   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -1.5238   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -0.2431    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    1.0248    1.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -0.5974    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.6889    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.2911    1.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.1102    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    0.8336   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.4609   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -0.9417   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.2326   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.2620   -2.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -0.2106    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    0.0937    3.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -0.6044    2.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    2.5128    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    2.4223   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    3.0199   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    0.9324   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    0.6837   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    0.1093   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -2.2905   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -1.6420   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.6558   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -1.0386    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    1.0320    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    1.1345    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    1.2188    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -1.1112    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.8752    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.8360   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    1.2079   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    0.5125    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.9557   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -1.6464   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.2769   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -1.1995   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493    0.3576   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673   -0.7748   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -1.5650    2.2484 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  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
M  END

  Mrv1652304062013522D          

 18 17  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    4.5079    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028912

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N)C(=O)NC(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H25N3O3/c1-3-8(2)10(14)11(16)15-9(12(17)18)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)

> <INCHI_KEY>
UWBDLNOCIDGPQE-UHFFFAOYSA-N

> <FORMULA>
C12H25N3O3

> <MOLECULAR_WEIGHT>
259.3452

> <EXACT_MASS>
259.189591681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.13712154247802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-(2-amino-3-methylpentanamido)hexanoic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.3146762421915215

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.03478284932379

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.00268196939254

> <JCHEM_PKA_STRONGEST_BASIC>
10.213968307081924

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
68.70349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-(2-amino-3-methylpentanamido)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028912
     RDKit          3D
Isoleucyl-Lysine
 43 42  0  0  0  0  0  0  0  0999 V2000
   -3.0198    2.2549   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.8992   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -0.1422   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -1.5238   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -0.2431    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    1.0248    1.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -0.5974    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.6889    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.2911    1.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.1102    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    0.8336   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.4609   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -0.9417   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.2326   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.2620   -2.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -0.2106    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    0.0937    3.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -0.6044    2.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    2.5128    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    2.4223   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    3.0199   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    0.9324   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    0.6837   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    0.1093   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -2.2905   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -1.6420   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.6558   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -1.0386    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    1.0320    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    1.1345    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    1.2188    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -1.1112    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.8752    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.8360   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    1.2079   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    0.5125    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.9557   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -1.6464   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.2769   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -1.1995   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493    0.3576   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673   -0.7748   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -1.5650    2.2484 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  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  N   UNK     0       6.573   5.335   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      14.575   5.335   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      17.242   3.795   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.576   7.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.241   7.645   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.575   8.415   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.907   8.415   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028912
HETATM    1  C1  UNL     1      -3.020   2.255  -0.665  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.861   0.899  -1.280  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.591  -0.142  -0.509  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.460  -1.524  -1.139  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.985  -0.243   0.879  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.133   1.025   1.540  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.568  -0.597   0.691  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.265  -1.689   0.172  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.563   0.291   1.093  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.843  -0.110   0.884  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.508   0.834  -0.071  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.927   0.461  -0.315  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.074  -0.942  -0.898  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.554  -1.233  -1.118  1.00  0.00           C  
HETATM   15  N3  UNL     1       5.076  -0.262  -2.028  1.00  0.00           N  
HETATM   16  C12 UNL     1       1.515  -0.211   2.205  1.00  0.00           C  
HETATM   17  O2  UNL     1       0.797   0.094   3.216  1.00  0.00           O  
HETATM   18  O3  UNL     1       2.831  -0.604   2.391  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.186   2.513   0.044  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.964   2.422  -0.124  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.025   3.020  -1.502  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.156   0.932  -2.355  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.748   0.684  -1.318  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.659   0.109  -0.364  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.460  -2.290  -0.339  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.576  -1.642  -1.759  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.398  -1.656  -1.749  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.561  -1.039   1.404  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.578   1.032   2.432  1.00  0.00           H  
HETATM   30  H12 UNL     1      -4.144   1.134   1.868  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.781   1.219   1.531  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.809  -1.111   0.411  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.456   1.875   0.332  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.987   0.836  -1.045  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.411   1.208  -1.028  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.583   0.512   0.572  1.00  0.00           H  
HETATM   37  H19 UNL     1       2.517  -0.956  -1.848  1.00  0.00           H  
HETATM   38  H20 UNL     1       2.676  -1.646  -0.143  1.00  0.00           H  
HETATM   39  H21 UNL     1       4.647  -2.277  -1.476  1.00  0.00           H  
HETATM   40  H22 UNL     1       5.054  -1.199  -0.127  1.00  0.00           H  
HETATM   41  H23 UNL     1       5.749   0.358  -1.525  1.00  0.00           H  
HETATM   42  H24 UNL     1       5.567  -0.775  -2.805  1.00  0.00           H  
HETATM   43  H25 UNL     1       3.100  -1.565   2.248  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4    5   24
CONECT    4   25   26   27
CONECT    5    6    7   28
CONECT    6   29   30
CONECT    7    8    8    9
CONECT    9   10   31
CONECT   10   11   16   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   41   42
CONECT   16   17   17   18
CONECT   18   43
END

HMDB0028912
     RDKit          3D
Isoleucyl-Lysine
 43 42  0  0  0  0  0  0  0  0999 V2000
   -3.0198    2.2549   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.8992   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -0.1422   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -1.5238   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -0.2431    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    1.0248    1.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -0.5974    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.6889    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.2911    1.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.1102    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    0.8336   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.4609   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -0.9417   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.2326   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.2620   -2.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -0.2106    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    0.0937    3.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -0.6044    2.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    2.5128    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    2.4223   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    3.0199   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    0.9324   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    0.6837   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    0.1093   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -2.2905   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -1.6420   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.6558   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -1.0386    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    1.0320    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    1.1345    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    1.2188    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -1.1112    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.8752    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.8360   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    1.2079   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    0.5125    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.9557   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -1.6464   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.2769   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -1.1995   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493    0.3576   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673   -0.7748   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -1.5650    2.2484 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  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
I-K dipeptide	HMDB
IK dipeptide	HMDB
Ile-lys	HMDB
Isoleucine lysine dipeptide	HMDB
Isoleucine-lysine dipeptide	HMDB
Isoleucyllysine	HMDB
L-Isoleucyl-L-lysine	HMDB
6-Amino-2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]hexanoate	HMDB

Chemical Formula

C₁₂H₂₅N₃O₃

Average Molecular Weight

259.3452

Monoisotopic Molecular Weight

259.189591681

IUPAC Name

6-amino-2-(2-amino-3-methylpentanamido)hexanoic acid

Traditional Name

6-amino-2-(2-amino-3-methylpentanamido)hexanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(=O)NC(CCCCN)C(O)=O

InChI Identifier

InChI=1S/C12H25N3O3/c1-3-8(2)10(14)11(16)15-9(12(17)18)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)

InChI Key

UWBDLNOCIDGPQE-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
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Primary aliphatic amine
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Primary amine
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028912)

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	-2.3	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.28 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	68.7 m³·mol⁻¹	ChemAxon
Polarizability	29.14 Å³	ChemAxon
Number of Rings	0	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]+	162.52	31661259
DarkChem	[M-H]-	159.857	31661259
DeepCCS	[M+H]+	160.468	30932474
DeepCCS	[M-H]-	158.11	30932474
DeepCCS	[M-2H]-	192.421	30932474
DeepCCS	[M+Na]+	168.17	30932474
AllCCS	[M+H]+	161.7	32859911
AllCCS	[M+H-H2O]+	158.6	32859911
AllCCS	[M+NH4]+	164.5	32859911
AllCCS	[M+Na]+	165.3	32859911
AllCCS	[M-H]-	164.2	32859911
AllCCS	[M+Na-2H]-	164.9	32859911
AllCCS	[M+HCOO]-	165.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Lysine	CCC(C)C(N)C(=O)NC(CCCCN)C(O)=O	3151.4	Standard polar	33892256
Isoleucyl-Lysine	CCC(C)C(N)C(=O)NC(CCCCN)C(O)=O	2053.0	Standard non polar	33892256
Isoleucyl-Lysine	CCC(C)C(N)C(=O)NC(CCCCN)C(O)=O	2151.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Lysine,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C	2184.9	Semi standard non polar	33892256
Isoleucyl-Lysine,1TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN)C(=O)O	2247.7	Semi standard non polar	33892256
Isoleucyl-Lysine,1TMS,isomer #3	CCC(C)C(N)C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O	2350.6	Semi standard non polar	33892256
Isoleucyl-Lysine,1TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2191.0	Semi standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C	2251.4	Semi standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C	2288.8	Standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #2	CCC(C)C(N)C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2317.7	Semi standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #2	CCC(C)C(N)C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2262.9	Standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2176.7	Semi standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2246.9	Standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O	2384.6	Semi standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O	2338.2	Standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #5	CCC(C)C(C(=O)NC(CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2402.1	Semi standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #5	CCC(C)C(C(=O)NC(CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2328.6	Standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2251.8	Semi standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2271.6	Standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #7	CCC(C)C(N)C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2304.0	Semi standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #7	CCC(C)C(N)C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2317.4	Standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #8	CCC(C)C(N)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2512.9	Semi standard non polar	33892256
Isoleucyl-Lysine,2TMS,isomer #8	CCC(C)C(N)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2371.0	Standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2346.3	Semi standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2372.5	Standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #10	CCC(C)C(N)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2464.5	Semi standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #10	CCC(C)C(N)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2453.0	Standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #2	CCC(C)C(C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2422.8	Semi standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #2	CCC(C)C(C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2406.3	Standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2244.7	Semi standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2340.5	Standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2269.6	Semi standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2383.2	Standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #5	CCC(C)C(N)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2474.0	Semi standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #5	CCC(C)C(N)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2405.0	Standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #6	CCC(C)C(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2538.2	Semi standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #6	CCC(C)C(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2433.7	Standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2359.5	Semi standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2393.7	Standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2541.0	Semi standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2445.4	Standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #9	CCC(C)C(C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2423.1	Semi standard non polar	33892256
Isoleucyl-Lysine,3TMS,isomer #9	CCC(C)C(C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2390.5	Standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #1	CCC(C)C(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2484.1	Semi standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #1	CCC(C)C(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2483.5	Standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2313.1	Semi standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2435.5	Standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2496.1	Semi standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2466.0	Standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2445.7	Semi standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2464.7	Standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #5	CCC(C)C(N)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2452.5	Semi standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #5	CCC(C)C(N)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2505.8	Standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #6	CCC(C)C(C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2506.6	Semi standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #6	CCC(C)C(C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2508.6	Standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #7	CCC(C)C(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2709.5	Semi standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #7	CCC(C)C(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2542.3	Standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2506.4	Semi standard non polar	33892256
Isoleucyl-Lysine,4TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2486.0	Standard non polar	33892256
Isoleucyl-Lysine,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2519.3	Semi standard non polar	33892256
Isoleucyl-Lysine,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2556.3	Standard non polar	33892256
Isoleucyl-Lysine,5TMS,isomer #2	CCC(C)C(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2673.6	Semi standard non polar	33892256
Isoleucyl-Lysine,5TMS,isomer #2	CCC(C)C(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2581.2	Standard non polar	33892256
Isoleucyl-Lysine,5TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2486.0	Semi standard non polar	33892256
Isoleucyl-Lysine,5TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2532.4	Standard non polar	33892256
Isoleucyl-Lysine,5TMS,isomer #4	CCC(C)C(C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2723.4	Semi standard non polar	33892256
Isoleucyl-Lysine,5TMS,isomer #4	CCC(C)C(C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2606.4	Standard non polar	33892256
Isoleucyl-Lysine,6TMS,isomer #1	CCC(C)C(C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2739.9	Semi standard non polar	33892256
Isoleucyl-Lysine,6TMS,isomer #1	CCC(C)C(C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2659.5	Standard non polar	33892256
Isoleucyl-Lysine,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2457.4	Semi standard non polar	33892256
Isoleucyl-Lysine,1TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN)C(=O)O	2505.9	Semi standard non polar	33892256
Isoleucyl-Lysine,1TBDMS,isomer #3	CCC(C)C(N)C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2619.3	Semi standard non polar	33892256
Isoleucyl-Lysine,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2446.8	Semi standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2736.6	Semi standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2659.2	Standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2808.7	Semi standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2664.2	Standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2667.6	Semi standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2637.8	Standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2902.3	Semi standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2691.3	Standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #5	CCC(C)C(C(=O)NC(CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2858.8	Semi standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #5	CCC(C)C(C(=O)NC(CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2659.9	Standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2737.1	Semi standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2634.3	Standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2800.8	Semi standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2686.0	Standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #8	CCC(C)C(N)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2977.0	Semi standard non polar	33892256
Isoleucyl-Lysine,2TBDMS,isomer #8	CCC(C)C(N)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2716.0	Standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3049.8	Semi standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2880.0	Standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #10	CCC(C)C(N)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3123.8	Semi standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #10	CCC(C)C(N)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2950.3	Standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #2	CCC(C)C(C(=O)NC(CCCCN)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	3082.0	Semi standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #2	CCC(C)C(C(=O)NC(CCCCN)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	2872.9	Standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2942.4	Semi standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2861.6	Standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2983.9	Semi standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2926.0	Standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #5	CCC(C)C(N)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3184.1	Semi standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #5	CCC(C)C(N)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2940.1	Standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #6	CCC(C)C(C(=O)NC(CCCCN[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	3232.1	Semi standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #6	CCC(C)C(C(=O)NC(CCCCN[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	2912.3	Standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3067.6	Semi standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2874.8	Standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3243.5	Semi standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2941.0	Standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #9	CCC(C)C(C(=O)N(C(CCCCN)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	3068.8	Semi standard non polar	33892256
Isoleucyl-Lysine,3TBDMS,isomer #9	CCC(C)C(C(=O)N(C(CCCCN)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	2872.6	Standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(CCCCN[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	3401.4	Semi standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(CCCCN[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	3111.0	Standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.8	Semi standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.8	Standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3408.3	Semi standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3127.2	Standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CCCCN)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	3310.6	Semi standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CCCCN)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	3109.6	Standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #5	CCC(C)C(N)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3333.1	Semi standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #5	CCC(C)C(N)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3178.4	Standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #6	CCC(C)C(C(=O)N(C(CCCCN[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	3399.7	Semi standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #6	CCC(C)C(C(=O)N(C(CCCCN[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	3128.6	Standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #7	CCC(C)C(C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[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	3548.1	Semi standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #7	CCC(C)C(C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[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	3164.0	Standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3394.2	Semi standard non polar	33892256
Isoleucyl-Lysine,4TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3124.7	Standard non polar	33892256
Isoleucyl-Lysine,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CCCCN[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	3629.1	Semi standard non polar	33892256
Isoleucyl-Lysine,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CCCCN[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	3358.7	Standard non polar	33892256
Isoleucyl-Lysine,5TBDMS,isomer #2	CCC(C)C(C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[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	3736.7	Semi standard non polar	33892256
Isoleucyl-Lysine,5TBDMS,isomer #2	CCC(C)C(C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[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	3372.4	Standard non polar	33892256
Isoleucyl-Lysine,5TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3572.2	Semi standard non polar	33892256
Isoleucyl-Lysine,5TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3348.6	Standard non polar	33892256
Isoleucyl-Lysine,5TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[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	3742.1	Semi standard non polar	33892256
Isoleucyl-Lysine,5TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[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	3391.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9110000000-922843afb9939a9ca3b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Lysine GC-MS (1 TMS) - 70eV, Positive	splash10-001r-9110000000-4128b4c548fc7a298159	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Lysine 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-Lysine 10V, Positive-QTOF	splash10-03du-4290000000-f2103f820a38dcd595e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 20V, Positive-QTOF	splash10-00kr-9420000000-f0fa1c47edabd6dcee56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 40V, Positive-QTOF	splash10-0aor-9000000000-9be3e1e16a4249cf35e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 10V, Negative-QTOF	splash10-0a4i-0190000000-2d865d6a297ceebb630f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 20V, Negative-QTOF	splash10-06vj-1960000000-8d5377b18a9cc377e4b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 40V, Negative-QTOF	splash10-004j-9500000000-1cbd591f86779f29b0fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 10V, Positive-QTOF	splash10-03di-1290000000-220bf6b2ebacd3c33aef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 20V, Positive-QTOF	splash10-001i-7900000000-200a43c26aeb2a1ae32f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 40V, Positive-QTOF	splash10-0a4i-9100000000-cf55e47134892818ca51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 10V, Negative-QTOF	splash10-0a4i-0090000000-f1ee4c7c7a2d573a8183	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 20V, Negative-QTOF	splash10-0002-0900000000-ee2467c753eaa625ae60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Lysine 40V, Negative-QTOF	splash10-0006-9600000000-2782c7fdb342d5956c4a	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB111941

KNApSAcK ID

Not Available

Chemspider ID

16568326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14299177

PDB ID

Not Available

ChEBI ID

173852

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-Lysine (HMDB0028912)

MOL for HMDB0028912 (Isoleucyl-Lysine)

3D MOL for HMDB0028912 (Isoleucyl-Lysine)

3D SDF for HMDB0028912 (Isoleucyl-Lysine)

3D-SDF for HMDB0028912 (Isoleucyl-Lysine)

PDB for HMDB0028912 (Isoleucyl-Lysine)

3D PDB for HMDB0028912 (Isoleucyl-Lysine)

SMILES for HMDB0028912 (Isoleucyl-Lysine)

INCHI for HMDB0028912 (Isoleucyl-Lysine)

Structure for HMDB0028912 (Isoleucyl-Lysine)

3D Structure for HMDB0028912 (Isoleucyl-Lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra