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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:07 UTC

Update Date

2021-09-14 15:45:02 UTC

HMDB ID

HMDB0028954

Secondary Accession Numbers

HMDB28954

Metabolite Identification

Common Name

Lysylisoleucine

Description

Lysylisoleucine is a dipeptide composed of lysine and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0028954
     RDKit          3D
Lysylisoleucine
 43 42  0  0  0  0  0  0  0  0999 V2000
   -3.7690   -1.0220    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.3589    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.1435    0.7399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3495    1.2409    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    0.4751   -0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7336    0.2787    0.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -0.9952    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -1.9757    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -1.2042    1.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6342   -2.5708    1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.3551    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.5854   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    0.2491   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    0.0116   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    0.8460   -1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    1.3138   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.7281   -1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    1.6221   -2.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.7330    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -1.0852    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -1.2988    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.2728    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    0.9183    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    2.1710    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903    2.2319   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    0.4316   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    1.0959    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -0.4905   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    1.0936    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.9081    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -3.0661    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -3.1096    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.7101    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.6340    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -0.3441   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -1.6601   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    1.3309   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.1045   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -1.0505   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    0.1695    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    1.5862   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    1.3644   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.3402   -3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 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  1
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  0
  9 30  1  1
 10 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


  Mrv1652304062013592D          

 18 17  0  0  0  0            999 V2000
10001.807510000.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0931 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.378610000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6633 9999.6070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.949310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2353 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.519210000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8051 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.089010000.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6633 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.378610000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5220 9999.6070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.236410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9509 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5220 9998.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.807510000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.522010001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.093110001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  6  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028954

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H25N3O3/c1-3-8(2)10(12(17)18)15-11(16)9(14)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1

> <INCHI_KEY>
FMIIKPHLJKUXGE-GUBZILKMSA-N

> <FORMULA>
C12H25N3O3

> <MOLECULAR_WEIGHT>
259.35

> <EXACT_MASS>
259.189591677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.12349044136933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-2.300637221591271

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.93508615773062

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8680177216500766

> <JCHEM_PKA_STRONGEST_BASIC>
10.212705117904143

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
68.70349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028954
     RDKit          3D
Lysylisoleucine
 43 42  0  0  0  0  0  0  0  0999 V2000
   -3.7690   -1.0220    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.3589    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.1435    0.7399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3495    1.2409    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    0.4751   -0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7336    0.2787    0.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -0.9952    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -1.9757    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -1.2042    1.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6342   -2.5708    1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.3551    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.5854   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    0.2491   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    0.0116   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    0.8460   -1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    1.3138   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.7281   -1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    1.6221   -2.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.7330    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -1.0852    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -1.2988    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.2728    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    0.9183    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    2.1710    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903    2.2319   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    0.4316   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    1.0959    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -0.4905   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    1.0936    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.9081    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -3.0661    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -3.1096    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.7101    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.6340    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -0.3441   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -1.6601   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    1.3309   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.1045   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -1.0505   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    0.1695    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    1.5862   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    1.3644   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.3402   -3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 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  1
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  0
  9 30  1  1
 10 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  C   UNK     0    8670.0418666.703   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8668.7078665.933   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8667.3738666.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8666.0388665.933   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.7058666.703   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.3738665.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.0368666.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8660.7038665.933   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8659.3668666.703   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8666.0388664.393   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    8667.3738668.244   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8671.3748665.933   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8672.7088666.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8674.0428665.933   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8671.3748664.393   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8670.0418668.244   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8671.3748669.015   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8668.7078669.015   0.000  0.00  0.00           O+0
CONECT    1    2   12   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028954
HETATM    1  C1  UNL     1      -3.769  -1.022   1.755  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.230   0.359   2.014  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.002   1.143   0.740  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.350   1.241   0.060  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.044   0.475  -0.187  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.734   0.279   0.405  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.119  -0.995   0.506  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.760  -1.976   0.053  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.195  -1.204   1.099  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.634  -2.571   1.094  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.288  -0.355   0.521  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.491  -0.585  -0.953  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.573   0.249  -1.542  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.925   0.012  -0.920  1.00  0.00           C  
HETATM   15  N3  UNL     1       5.940   0.846  -1.528  1.00  0.00           N  
HETATM   16  C12 UNL     1      -1.941   1.314  -1.423  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.821   1.728  -1.763  1.00  0.00           O  
HETATM   18  O3  UNL     1      -3.046   1.622  -2.167  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.918  -1.733   1.737  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.401  -1.085   0.848  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.386  -1.299   2.660  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.321   0.273   2.628  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.013   0.918   2.581  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.705   2.171   1.007  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.490   2.232  -0.462  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.400   0.432  -0.695  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.178   1.096   0.803  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.438  -0.490  -0.496  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.201   1.094   0.780  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.114  -0.908   2.184  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.477  -3.066   1.995  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.382  -3.110   0.260  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.114   0.710   0.762  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.223  -0.634   1.079  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.547  -0.344  -1.484  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.779  -1.660  -1.092  1.00  0.00           H  
HETATM   37  H19 UNL     1       3.329   1.331  -1.388  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.626   0.104  -2.640  1.00  0.00           H  
HETATM   39  H21 UNL     1       5.211  -1.050  -1.168  1.00  0.00           H  
HETATM   40  H22 UNL     1       4.947   0.169   0.156  1.00  0.00           H  
HETATM   41  H23 UNL     1       6.223   1.586  -0.852  1.00  0.00           H  
HETATM   42  H24 UNL     1       5.490   1.364  -2.329  1.00  0.00           H  
HETATM   43  H25 UNL     1      -3.241   1.340  -3.103  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   16   28
CONECT    6    7   29
CONECT    7    8    8    9
CONECT    9   10   11   30
CONECT   10   31   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

HMDB0028954
     RDKit          3D
Lysylisoleucine
 43 42  0  0  0  0  0  0  0  0999 V2000
   -3.7690   -1.0220    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.3589    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.1435    0.7399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3495    1.2409    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    0.4751   -0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7336    0.2787    0.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -0.9952    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -1.9757    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -1.2042    1.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6342   -2.5708    1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.3551    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.5854   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    0.2491   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    0.0116   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    0.8460   -1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    1.3138   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.7281   -1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    1.6221   -2.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.7330    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -1.0852    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -1.2988    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.2728    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    0.9183    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    2.1710    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903    2.2319   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    0.4316   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    1.0959    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -0.4905   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    1.0936    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.9081    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -3.0661    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -3.1096    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.7101    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.6340    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -0.3441   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -1.6601   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    1.3309   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.1045   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -1.0505   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    0.1695    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    1.5862   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    1.3644   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.3402   -3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 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  1
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  0
  9 30  1  1
 10 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
KI	ChEBI
L-Lys-L-ile	ChEBI
Lysyl-isoleucine	ChEBI
K-I dipeptide	HMDB
KI dipeptide	HMDB
L-Lysyl-L-isoleucine	HMDB
Lys-ile	HMDB
Lysine isoleucine dipeptide	HMDB
Lysine-isoleucine dipeptide	HMDB
N-L-Lysyl-L-isoleucine	HMDB
N-Lysylisoleucine	HMDB
Lysylisoleucine	HMDB

Chemical Formula

C₁₂H₂₅N₃O₃

Average Molecular Weight

259.35

Monoisotopic Molecular Weight

259.189591677

IUPAC Name

(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoic acid

CAS Registry Number

20556-13-2

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O

InChI Identifier

InChI=1S/C12H25N3O3/c1-3-8(2)10(12(17)18)15-11(16)9(14)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74559 )

Ontology

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	-2.31	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.57 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.87	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	29.12 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
DeepCCS	[M+H]+	168.168	30932474
DeepCCS	[M-H]-	165.772	30932474
DeepCCS	[M-2H]-	198.656	30932474
DeepCCS	[M+Na]+	174.126	30932474

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.	1.65 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7116 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.74 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	386.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	531.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	67.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	300.4 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	287.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	846.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	633.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	137.1 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	706.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	161.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	707.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	625.5 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	308.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	3160.8	Standard polar	33892256
Lysylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	2243.8	Standard non polar	33892256
Lysylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	2241.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysylisoleucine,1TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C	2197.6	Semi standard non polar	33892256
Lysylisoleucine,1TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O	2263.5	Semi standard non polar	33892256
Lysylisoleucine,1TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O	2342.5	Semi standard non polar	33892256
Lysylisoleucine,1TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2155.7	Semi standard non polar	33892256
Lysylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2270.0	Semi standard non polar	33892256
Lysylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2266.7	Standard non polar	33892256
Lysylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2331.6	Semi standard non polar	33892256
Lysylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2253.4	Standard non polar	33892256
Lysylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2170.2	Semi standard non polar	33892256
Lysylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2193.5	Standard non polar	33892256
Lysylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2358.3	Semi standard non polar	33892256
Lysylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2338.9	Standard non polar	33892256
Lysylisoleucine,2TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2210.3	Semi standard non polar	33892256
Lysylisoleucine,2TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2259.5	Standard non polar	33892256
Lysylisoleucine,2TMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2399.3	Semi standard non polar	33892256
Lysylisoleucine,2TMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2322.1	Standard non polar	33892256
Lysylisoleucine,2TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2238.1	Semi standard non polar	33892256
Lysylisoleucine,2TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2285.5	Standard non polar	33892256
Lysylisoleucine,2TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2494.7	Semi standard non polar	33892256
Lysylisoleucine,2TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2326.8	Standard non polar	33892256
Lysylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2373.8	Semi standard non polar	33892256
Lysylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2400.4	Standard non polar	33892256
Lysylisoleucine,3TMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2414.5	Semi standard non polar	33892256
Lysylisoleucine,3TMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2400.0	Standard non polar	33892256
Lysylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2227.0	Semi standard non polar	33892256
Lysylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2331.1	Standard non polar	33892256
Lysylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2403.0	Semi standard non polar	33892256
Lysylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2407.6	Standard non polar	33892256
Lysylisoleucine,3TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2255.0	Semi standard non polar	33892256
Lysylisoleucine,3TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2347.1	Standard non polar	33892256
Lysylisoleucine,3TMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2479.3	Semi standard non polar	33892256
Lysylisoleucine,3TMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2387.1	Standard non polar	33892256
Lysylisoleucine,3TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2286.9	Semi standard non polar	33892256
Lysylisoleucine,3TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2406.2	Standard non polar	33892256
Lysylisoleucine,3TMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2517.6	Semi standard non polar	33892256
Lysylisoleucine,3TMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2435.4	Standard non polar	33892256
Lysylisoleucine,3TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2495.1	Semi standard non polar	33892256
Lysylisoleucine,3TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2461.0	Standard non polar	33892256
Lysylisoleucine,3TMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2368.0	Semi standard non polar	33892256
Lysylisoleucine,3TMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2390.8	Standard non polar	33892256
Lysylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2287.9	Semi standard non polar	33892256
Lysylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2453.3	Standard non polar	33892256
Lysylisoleucine,4TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2514.7	Semi standard non polar	33892256
Lysylisoleucine,4TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2472.6	Standard non polar	33892256
Lysylisoleucine,4TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2447.0	Semi standard non polar	33892256
Lysylisoleucine,4TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2512.8	Standard non polar	33892256
Lysylisoleucine,4TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2417.1	Semi standard non polar	33892256
Lysylisoleucine,4TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2463.3	Standard non polar	33892256
Lysylisoleucine,4TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2447.2	Semi standard non polar	33892256
Lysylisoleucine,4TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2458.4	Standard non polar	33892256
Lysylisoleucine,4TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2467.9	Semi standard non polar	33892256
Lysylisoleucine,4TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2490.3	Standard non polar	33892256
Lysylisoleucine,4TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2434.3	Semi standard non polar	33892256
Lysylisoleucine,4TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2522.8	Standard non polar	33892256
Lysylisoleucine,4TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2675.2	Semi standard non polar	33892256
Lysylisoleucine,4TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2550.3	Standard non polar	33892256
Lysylisoleucine,5TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2483.9	Semi standard non polar	33892256
Lysylisoleucine,5TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2529.1	Standard non polar	33892256
Lysylisoleucine,5TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2467.7	Semi standard non polar	33892256
Lysylisoleucine,5TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2557.9	Standard non polar	33892256
Lysylisoleucine,5TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2678.6	Semi standard non polar	33892256
Lysylisoleucine,5TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2583.0	Standard non polar	33892256
Lysylisoleucine,5TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2676.3	Semi standard non polar	33892256
Lysylisoleucine,5TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2604.6	Standard non polar	33892256
Lysylisoleucine,6TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2733.5	Semi standard non polar	33892256
Lysylisoleucine,6TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2643.8	Standard non polar	33892256
Lysylisoleucine,1TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2464.2	Semi standard non polar	33892256
Lysylisoleucine,1TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O	2507.1	Semi standard non polar	33892256
Lysylisoleucine,1TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2573.6	Semi standard non polar	33892256
Lysylisoleucine,1TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2403.2	Semi standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2738.5	Semi standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2626.5	Standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2792.2	Semi standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2637.8	Standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2656.5	Semi standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2577.4	Standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2850.4	Semi standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2669.2	Standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.7	Semi standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2599.2	Standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2838.0	Semi standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2662.9	Standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2732.6	Semi standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.4	Standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2934.5	Semi standard non polar	33892256
Lysylisoleucine,2TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2664.8	Standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3045.8	Semi standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2881.6	Standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3087.7	Semi standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2896.6	Standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2936.5	Semi standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2841.4	Standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3081.6	Semi standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2886.7	Standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2953.0	Semi standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2862.3	Standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)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	3152.7	Semi standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)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	2900.6	Standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.6	Semi standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2869.5	Standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3210.3	Semi standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2932.5	Standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3208.1	Semi standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2929.2	Standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.3	Semi standard non polar	33892256
Lysylisoleucine,3TBDMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2879.6	Standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3206.9	Semi standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.6	Standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3409.8	Semi standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3107.1	Standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3400.1	Semi standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3110.3	Standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3289.0	Semi standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3090.1	Standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3319.4	Semi standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3107.3	Standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([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	3374.5	Semi standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([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	3111.4	Standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.3	Semi standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3116.1	Standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([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)C(=O)O	3526.1	Semi standard non polar	33892256
Lysylisoleucine,4TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([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)C(=O)O	3160.3	Standard non polar	33892256
Lysylisoleucine,5TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN([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	3586.1	Semi standard non polar	33892256
Lysylisoleucine,5TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN([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	3300.3	Standard non polar	33892256
Lysylisoleucine,5TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3604.1	Semi standard non polar	33892256
Lysylisoleucine,5TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3311.0	Standard non polar	33892256
Lysylisoleucine,5TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([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)C(=O)O[Si](C)(C)C(C)(C)C	3727.3	Semi standard non polar	33892256
Lysylisoleucine,5TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN([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)C(=O)O[Si](C)(C)C(C)(C)C	3344.2	Standard non polar	33892256
Lysylisoleucine,5TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([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)[Si](C)(C)C(C)(C)C	3692.6	Semi standard non polar	33892256
Lysylisoleucine,5TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([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)[Si](C)(C)C(C)(C)C	3361.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylisoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylisoleucine 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 - Lysylisoleucine 10V, Negative-QTOF	splash10-0a4l-0190000000-70d4c84f00843f99a69a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylisoleucine 20V, Negative-QTOF	splash10-004i-1900000000-8a93392929f1eb77dccb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylisoleucine 40V, Negative-QTOF	splash10-0bt9-9600000000-674754bad2171ddbf67d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylisoleucine 10V, Positive-QTOF	splash10-03di-0290000000-1d47fb4846ab9d29bd52	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylisoleucine 20V, Positive-QTOF	splash10-0imi-3920000000-6bbea77f98a71d86de3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylisoleucine 40V, Positive-QTOF	splash10-0zfr-9700000000-4992bbedfa3fbda3dbb2	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

Colorectal cancer

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

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111977

KNApSAcK ID

Not Available

Chemspider ID

5374066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7010499

PDB ID

Not Available

ChEBI ID

74559

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

Gregerson DS, Kelly B, Levy JG: The immune response to oxidized ferredoxin. I. Specificity of the response to the amino terminal determinant. Immunology. 1976 Sep;31(3):371-8. [PubMed:68923 ]

Showing metabocard for Lysylisoleucine (HMDB0028954)

MOL for HMDB0028954 (Lysylisoleucine)

3D MOL for HMDB0028954 (Lysylisoleucine)

3D SDF for HMDB0028954 (Lysylisoleucine)

3D-SDF for HMDB0028954 (Lysylisoleucine)

PDB for HMDB0028954 (Lysylisoleucine)

3D PDB for HMDB0028954 (Lysylisoleucine)

SMILES for HMDB0028954 (Lysylisoleucine)

INCHI for HMDB0028954 (Lysylisoleucine)

Structure for HMDB0028954 (Lysylisoleucine)

3D Structure for HMDB0028954 (Lysylisoleucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra