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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:07 UTC

Update Date

2021-09-14 15:41:37 UTC

HMDB ID

HMDB0028692

Secondary Accession Numbers

HMDB28692

Metabolite Identification

Common Name

Alanyllysine

Description

Alanyllysine, also known as AK or L-ala-L-lys, 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. Alanyllysine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make alanyllysine a potential biomarker for the consumption of these foods. Alanyllysine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Alanyllysine.

Structure

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

HMDB0028692
     RDKit          3D
Alanyllysine
 34 33  0  0  0  0  0  0  0  0999 V2000
    2.8780    1.8911    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.6703   -0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9771    2.5355   -0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.2536   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -0.6720   -0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.0777   -1.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -1.4293   -1.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6659   -2.0733   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -1.5203    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.1508    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.0856    2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.4775    2.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -1.5859   -2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.5609   -3.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -2.7793   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    2.9335    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    1.7259    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.1757    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.9627   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    3.5012   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    2.4247   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7032   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -2.0059   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -3.1605   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.2162    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -2.2456    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.5238   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -0.0833    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.6461    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.0007    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -0.5312    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    1.7030    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    1.5936    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -3.6680   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  6
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END


  Mrv1652304062013202D          

 15 14  0  0  0  0            999 V2000
 2501.4202 2499.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4202 2500.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1330 2500.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8476 2500.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1330 2501.7919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4202 2502.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8476 2502.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7056 2499.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9890 2499.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2744 2499.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5595 2499.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8449 2499.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1351 2499.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8497 2499.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1351 2498.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028692

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O3/c1-6(11)8(13)12-7(9(14)15)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1

> <INCHI_KEY>
QXRNAOYBCYVZCD-BQBZGAKWSA-N

> <FORMULA>
C9H19N3O3

> <MOLECULAR_WEIGHT>
217.269

> <EXACT_MASS>
217.142641484

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.97963548335635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-3.6229561284176808

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.91180123135426

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.85909232583713

> <JCHEM_PKA_STRONGEST_BASIC>
10.211876427627901

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
55.10690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028692
     RDKit          3D
Alanyllysine
 34 33  0  0  0  0  0  0  0  0999 V2000
    2.8780    1.8911    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.6703   -0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9771    2.5355   -0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.2536   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -0.6720   -0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.0777   -1.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -1.4293   -1.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6659   -2.0733   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -1.5203    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.1508    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.0856    2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.4775    2.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -1.5859   -2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.5609   -3.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -2.7793   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    2.9335    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    1.7259    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.1757    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.9627   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    3.5012   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    2.4247   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7032   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -2.0059   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -3.1605   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.2162    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -2.2456    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.5238   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -0.0833    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.6461    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.0007    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -0.5312    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    1.7030    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    1.5936    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -3.6680   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  6
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  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    4669.3184666.159   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.3184667.699   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4670.6484668.471   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4671.9824667.699   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4670.6484670.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.3184670.780   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4671.9824670.780   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4667.9844665.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4666.6464666.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4665.3124665.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4663.9784666.159   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    4662.6444665.390   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    4670.6524665.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4671.9864666.159   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4670.6524663.850   0.000  0.00  0.00           O+0
CONECT    1    2    8   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    1   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028692
HETATM    1  C1  UNL     1       2.878   1.891   0.482  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.138   1.670  -0.818  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.977   2.536  -0.906  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.752   0.254  -0.989  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.586  -0.672  -0.951  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.376  -0.078  -1.205  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.051  -1.429  -1.376  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.666  -2.073  -0.197  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.892  -1.520   0.383  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.905  -0.151   0.935  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.894   0.086   2.035  1.00  0.00           C  
HETATM   12  N3  UNL     1      -1.045   1.478   2.460  1.00  0.00           N  
HETATM   13  C9  UNL     1      -0.862  -1.586  -2.619  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.054  -0.561  -3.316  1.00  0.00           O  
HETATM   15  O3  UNL     1      -1.400  -2.779  -3.028  1.00  0.00           O  
HETATM   16  H1  UNL     1       2.734   2.934   0.846  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.956   1.726   0.326  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.468   1.176   1.232  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.820   1.963  -1.665  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.318   3.501  -1.045  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.374   2.425  -0.061  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.304   0.703  -1.262  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.918  -2.006  -1.611  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.856  -3.161  -0.512  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.157  -2.216   0.574  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.301  -2.246   1.143  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.685  -1.524  -0.442  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.924  -0.083   1.494  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.946   0.646   0.213  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.146   0.001   1.657  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.067  -0.531   2.916  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.058   1.703   2.366  1.00  0.00           H  
HETATM   33  H18 UNL     1      -0.777   1.594   3.463  1.00  0.00           H  
HETATM   34  H19 UNL     1      -0.910  -3.668  -2.995  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21
CONECT    4    5    5    6
CONECT    6    7   22
CONECT    7    8   13   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   32   33
CONECT   13   14   14   15
CONECT   15   34
END

HMDB0028692
     RDKit          3D
Alanyllysine
 34 33  0  0  0  0  0  0  0  0999 V2000
    2.8780    1.8911    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.6703   -0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9771    2.5355   -0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.2536   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -0.6720   -0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.0777   -1.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -1.4293   -1.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6659   -2.0733   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -1.5203    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.1508    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.0856    2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.4775    2.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -1.5859   -2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.5609   -3.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -2.7793   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    2.9335    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    1.7259    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.1757    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.9627   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    3.5012   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    2.4247   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7032   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -2.0059   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -3.1605   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.2162    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -2.2456    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.5238   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -0.0833    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.6461    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.0007    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -0.5312    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    1.7030    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    1.5936    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -3.6680   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  6
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
AK	ChEBI
L-Ala-L-lys	ChEBI
a-K Dipeptide	HMDB
AK dipeptide	HMDB
Ala-lys	HMDB
Alanine lysine dipeptide	HMDB
Alanine-lysine dipeptide	HMDB
Alanyl-lysine	HMDB
L-Alanyl-L-lysine	HMDB
N2-Alanyllysine	HMDB
N2-L-Alanyl-L-lysine	HMDB
Alanyllysine	ChEBI

Chemical Formula

C₉H₁₉N₃O₃

Average Molecular Weight

217.269

Monoisotopic Molecular Weight

217.142641484

IUPAC Name

(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanoic acid

Traditional Name

(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanoic acid

CAS Registry Number

6366-77-4

SMILES

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

InChI Identifier

InChI=1S/C9H19N3O3/c1-6(11)8(13)12-7(9(14)15)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Poultry

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

Lagomorph

Venison

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

Bovine

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	-3.63	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	16.5 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-3.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.86	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	7	ChemAxon
Refractivity	55.11 m³·mol⁻¹	ChemAxon
Polarizability	22.98 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]+	153.121	30932474
DeepCCS	[M-H]-	150.726	30932474
DeepCCS	[M-2H]-	183.811	30932474
DeepCCS	[M+Na]+	159.169	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	152.2	32859911
AllCCS	[M+Na]+	153.1	32859911
AllCCS	[M-H]-	148.6	32859911
AllCCS	[M+Na-2H]-	149.5	32859911
AllCCS	[M+HCOO]-	150.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanyllysine	C[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O	2907.2	Standard polar	33892256
Alanyllysine	C[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O	1982.7	Standard non polar	33892256
Alanyllysine	C[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O	1990.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanyllysine,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	1999.4	Semi standard non polar	33892256
Alanyllysine,1TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O	2056.8	Semi standard non polar	33892256
Alanyllysine,1TMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O	2138.0	Semi standard non polar	33892256
Alanyllysine,1TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	1978.7	Semi standard non polar	33892256
Alanyllysine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2090.6	Semi standard non polar	33892256
Alanyllysine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2101.8	Standard non polar	33892256
Alanyllysine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	3314.8	Standard polar	33892256
Alanyllysine,2TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2140.2	Semi standard non polar	33892256
Alanyllysine,2TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2099.6	Standard non polar	33892256
Alanyllysine,2TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	3578.3	Standard polar	33892256
Alanyllysine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1983.1	Semi standard non polar	33892256
Alanyllysine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2058.0	Standard non polar	33892256
Alanyllysine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3676.9	Standard polar	33892256
Alanyllysine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O	2200.8	Semi standard non polar	33892256
Alanyllysine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O	2196.1	Standard non polar	33892256
Alanyllysine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O	3176.3	Standard polar	33892256
Alanyllysine,2TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2212.8	Semi standard non polar	33892256
Alanyllysine,2TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2171.0	Standard non polar	33892256
Alanyllysine,2TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3460.0	Standard polar	33892256
Alanyllysine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2049.7	Semi standard non polar	33892256
Alanyllysine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2121.1	Standard non polar	33892256
Alanyllysine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	3250.4	Standard polar	33892256
Alanyllysine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2087.4	Semi standard non polar	33892256
Alanyllysine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2162.8	Standard non polar	33892256
Alanyllysine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3296.1	Standard polar	33892256
Alanyllysine,2TMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2307.2	Semi standard non polar	33892256
Alanyllysine,2TMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2204.5	Standard non polar	33892256
Alanyllysine,2TMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3786.3	Standard polar	33892256
Alanyllysine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2219.1	Semi standard non polar	33892256
Alanyllysine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2236.0	Standard non polar	33892256
Alanyllysine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2747.1	Standard polar	33892256
Alanyllysine,3TMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2241.2	Semi standard non polar	33892256
Alanyllysine,3TMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2286.0	Standard non polar	33892256
Alanyllysine,3TMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3151.8	Standard polar	33892256
Alanyllysine,3TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2242.4	Semi standard non polar	33892256
Alanyllysine,3TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2245.5	Standard non polar	33892256
Alanyllysine,3TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3105.0	Standard polar	33892256
Alanyllysine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2076.0	Semi standard non polar	33892256
Alanyllysine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2193.1	Standard non polar	33892256
Alanyllysine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3005.7	Standard polar	33892256
Alanyllysine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2085.9	Semi standard non polar	33892256
Alanyllysine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2231.4	Standard non polar	33892256
Alanyllysine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3052.8	Standard polar	33892256
Alanyllysine,3TMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2319.9	Semi standard non polar	33892256
Alanyllysine,3TMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2224.6	Standard non polar	33892256
Alanyllysine,3TMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3388.4	Standard polar	33892256
Alanyllysine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2362.2	Semi standard non polar	33892256
Alanyllysine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2312.6	Standard non polar	33892256
Alanyllysine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2893.6	Standard polar	33892256
Alanyllysine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2160.0	Semi standard non polar	33892256
Alanyllysine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2283.4	Standard non polar	33892256
Alanyllysine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2714.5	Standard polar	33892256
Alanyllysine,3TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2382.4	Semi standard non polar	33892256
Alanyllysine,3TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2295.0	Standard non polar	33892256
Alanyllysine,3TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2941.6	Standard polar	33892256
Alanyllysine,3TMS,isomer #9	C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2197.5	Semi standard non polar	33892256
Alanyllysine,3TMS,isomer #9	C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2245.2	Standard non polar	33892256
Alanyllysine,3TMS,isomer #9	C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3058.9	Standard polar	33892256
Alanyllysine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2326.1	Semi standard non polar	33892256
Alanyllysine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2372.7	Standard non polar	33892256
Alanyllysine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2567.4	Standard polar	33892256
Alanyllysine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2138.1	Semi standard non polar	33892256
Alanyllysine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2323.0	Standard non polar	33892256
Alanyllysine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2428.4	Standard polar	33892256
Alanyllysine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2384.3	Semi standard non polar	33892256
Alanyllysine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2322.3	Standard non polar	33892256
Alanyllysine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2627.5	Standard polar	33892256
Alanyllysine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2236.7	Semi standard non polar	33892256
Alanyllysine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2339.7	Standard non polar	33892256
Alanyllysine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2865.4	Standard polar	33892256
Alanyllysine,4TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2259.8	Semi standard non polar	33892256
Alanyllysine,4TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2335.0	Standard non polar	33892256
Alanyllysine,4TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2961.2	Standard polar	33892256
Alanyllysine,4TMS,isomer #6	C[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2301.0	Semi standard non polar	33892256
Alanyllysine,4TMS,isomer #6	C[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2408.1	Standard non polar	33892256
Alanyllysine,4TMS,isomer #6	C[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2583.9	Standard polar	33892256
Alanyllysine,4TMS,isomer #7	C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2541.6	Semi standard non polar	33892256
Alanyllysine,4TMS,isomer #7	C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2414.0	Standard non polar	33892256
Alanyllysine,4TMS,isomer #7	C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2762.3	Standard polar	33892256
Alanyllysine,4TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2320.3	Semi standard non polar	33892256
Alanyllysine,4TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2369.4	Standard non polar	33892256
Alanyllysine,4TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2623.3	Standard polar	33892256
Alanyllysine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](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	2334.5	Semi standard non polar	33892256
Alanyllysine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](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	2444.1	Standard non polar	33892256
Alanyllysine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](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	2326.2	Standard polar	33892256
Alanyllysine,5TMS,isomer #2	C[C@@H](C(=O)N[C@@H](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	2552.4	Semi standard non polar	33892256
Alanyllysine,5TMS,isomer #2	C[C@@H](C(=O)N[C@@H](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	2455.6	Standard non polar	33892256
Alanyllysine,5TMS,isomer #2	C[C@@H](C(=O)N[C@@H](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	2486.4	Standard polar	33892256
Alanyllysine,5TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2342.3	Semi standard non polar	33892256
Alanyllysine,5TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2395.7	Standard non polar	33892256
Alanyllysine,5TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2375.8	Standard polar	33892256
Alanyllysine,5TMS,isomer #4	C[C@@H](C(=O)N([C@@H](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	2506.4	Semi standard non polar	33892256
Alanyllysine,5TMS,isomer #4	C[C@@H](C(=O)N([C@@H](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	2500.0	Standard non polar	33892256
Alanyllysine,5TMS,isomer #4	C[C@@H](C(=O)N([C@@H](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	2494.4	Standard polar	33892256
Alanyllysine,6TMS,isomer #1	C[C@@H](C(=O)N([C@@H](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	2573.5	Semi standard non polar	33892256
Alanyllysine,6TMS,isomer #1	C[C@@H](C(=O)N([C@@H](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	2521.6	Standard non polar	33892256
Alanyllysine,6TMS,isomer #1	C[C@@H](C(=O)N([C@@H](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	2319.6	Standard polar	33892256
Alanyllysine,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2271.5	Semi standard non polar	33892256
Alanyllysine,1TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O	2320.4	Semi standard non polar	33892256
Alanyllysine,1TBDMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2380.2	Semi standard non polar	33892256
Alanyllysine,1TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2241.0	Semi standard non polar	33892256
Alanyllysine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2583.0	Semi standard non polar	33892256
Alanyllysine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2496.9	Standard non polar	33892256
Alanyllysine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3241.6	Standard polar	33892256
Alanyllysine,2TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2602.3	Semi standard non polar	33892256
Alanyllysine,2TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2493.6	Standard non polar	33892256
Alanyllysine,2TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3461.9	Standard polar	33892256
Alanyllysine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2477.2	Semi standard non polar	33892256
Alanyllysine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2447.4	Standard non polar	33892256
Alanyllysine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3590.0	Standard polar	33892256
Alanyllysine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2708.6	Semi standard non polar	33892256
Alanyllysine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2556.9	Standard non polar	33892256
Alanyllysine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	3095.4	Standard polar	33892256
Alanyllysine,2TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2706.4	Semi standard non polar	33892256
Alanyllysine,2TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2562.0	Standard non polar	33892256
Alanyllysine,2TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3313.4	Standard polar	33892256
Alanyllysine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2554.1	Semi standard non polar	33892256
Alanyllysine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2509.3	Standard non polar	33892256
Alanyllysine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3190.2	Standard polar	33892256
Alanyllysine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2581.9	Semi standard non polar	33892256
Alanyllysine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2529.8	Standard non polar	33892256
Alanyllysine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3240.5	Standard polar	33892256
Alanyllysine,2TBDMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2767.1	Semi standard non polar	33892256
Alanyllysine,2TBDMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2548.4	Standard non polar	33892256
Alanyllysine,2TBDMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3592.8	Standard polar	33892256
Alanyllysine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2883.6	Semi standard non polar	33892256
Alanyllysine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2767.0	Standard non polar	33892256
Alanyllysine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2913.0	Standard polar	33892256
Alanyllysine,3TBDMS,isomer #10	C[C@H](N)C(=O)N([C@@H](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	2918.7	Semi standard non polar	33892256
Alanyllysine,3TBDMS,isomer #10	C[C@H](N)C(=O)N([C@@H](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	2808.4	Standard non polar	33892256
Alanyllysine,3TBDMS,isomer #10	C[C@H](N)C(=O)N([C@@H](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	3180.9	Standard polar	33892256
Alanyllysine,3TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](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	2957.1	Semi standard non polar	33892256
Alanyllysine,3TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](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	2771.9	Standard non polar	33892256
Alanyllysine,3TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](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	3119.1	Standard polar	33892256
Alanyllysine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2790.0	Semi standard non polar	33892256
Alanyllysine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2736.4	Standard non polar	33892256
Alanyllysine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3082.0	Standard polar	33892256
Alanyllysine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](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	2797.3	Semi standard non polar	33892256
Alanyllysine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](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	2768.9	Standard non polar	33892256
Alanyllysine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](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	3129.3	Standard polar	33892256
Alanyllysine,3TBDMS,isomer #5	C[C@H](N)C(=O)N[C@@H](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	2989.5	Semi standard non polar	33892256
Alanyllysine,3TBDMS,isomer #5	C[C@H](N)C(=O)N[C@@H](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	2781.0	Standard non polar	33892256
Alanyllysine,3TBDMS,isomer #5	C[C@H](N)C(=O)N[C@@H](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	3314.0	Standard polar	33892256
Alanyllysine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](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	3086.1	Semi standard non polar	33892256
Alanyllysine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](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	2826.1	Standard non polar	33892256
Alanyllysine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](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	3004.8	Standard polar	33892256
Alanyllysine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2891.7	Semi standard non polar	33892256
Alanyllysine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2779.9	Standard non polar	33892256
Alanyllysine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2918.8	Standard polar	33892256
Alanyllysine,3TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3076.4	Semi standard non polar	33892256
Alanyllysine,3TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2823.3	Standard non polar	33892256
Alanyllysine,3TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3046.8	Standard polar	33892256
Alanyllysine,3TBDMS,isomer #9	C[C@@H](C(=O)N([C@@H](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	2893.3	Semi standard non polar	33892256
Alanyllysine,3TBDMS,isomer #9	C[C@@H](C(=O)N([C@@H](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	2784.6	Standard non polar	33892256
Alanyllysine,3TBDMS,isomer #9	C[C@@H](C(=O)N([C@@H](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	3111.2	Standard polar	33892256
Alanyllysine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](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	3275.3	Semi standard non polar	33892256
Alanyllysine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](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	3021.0	Standard non polar	33892256
Alanyllysine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](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	2893.5	Standard polar	33892256
Alanyllysine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3077.6	Semi standard non polar	33892256
Alanyllysine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	2964.4	Standard non polar	33892256
Alanyllysine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	2850.6	Standard polar	33892256
Alanyllysine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](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	3268.8	Semi standard non polar	33892256
Alanyllysine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](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	3006.5	Standard non polar	33892256
Alanyllysine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](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	2941.9	Standard polar	33892256
Alanyllysine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](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	3142.2	Semi standard non polar	33892256
Alanyllysine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](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	3010.7	Standard non polar	33892256
Alanyllysine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](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	3039.0	Standard polar	33892256
Alanyllysine,4TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](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	3150.4	Semi standard non polar	33892256
Alanyllysine,4TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](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	3019.1	Standard non polar	33892256
Alanyllysine,4TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](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	3134.1	Standard polar	33892256
Alanyllysine,4TBDMS,isomer #6	C[C@@H](C(=O)N([C@@H](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	3227.0	Semi standard non polar	33892256
Alanyllysine,4TBDMS,isomer #6	C[C@@H](C(=O)N([C@@H](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	3046.8	Standard non polar	33892256
Alanyllysine,4TBDMS,isomer #6	C[C@@H](C(=O)N([C@@H](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	2908.4	Standard polar	33892256
Alanyllysine,4TBDMS,isomer #7	C[C@@H](C(=O)N[C@@H](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	3405.6	Semi standard non polar	33892256
Alanyllysine,4TBDMS,isomer #7	C[C@@H](C(=O)N[C@@H](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	3079.8	Standard non polar	33892256
Alanyllysine,4TBDMS,isomer #7	C[C@@H](C(=O)N[C@@H](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	3004.2	Standard polar	33892256
Alanyllysine,4TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3213.2	Semi standard non polar	33892256
Alanyllysine,4TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3019.7	Standard non polar	33892256
Alanyllysine,4TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	2947.0	Standard polar	33892256
Alanyllysine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](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	3455.1	Semi standard non polar	33892256
Alanyllysine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](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	3222.3	Standard non polar	33892256
Alanyllysine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](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	2847.0	Standard polar	33892256
Alanyllysine,5TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](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	3611.9	Semi standard non polar	33892256
Alanyllysine,5TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](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	3242.7	Standard non polar	33892256
Alanyllysine,5TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](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	2905.1	Standard polar	33892256
Alanyllysine,5TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3429.6	Semi standard non polar	33892256
Alanyllysine,5TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3190.0	Standard non polar	33892256
Alanyllysine,5TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	2880.7	Standard polar	33892256
Alanyllysine,5TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](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	3542.7	Semi standard non polar	33892256
Alanyllysine,5TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](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	3276.6	Standard non polar	33892256
Alanyllysine,5TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](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	2912.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyllysine 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 - Alanyllysine 10V, Positive-QTOF	splash10-0v4i-3390000000-87b9e28e909a8ae91d4a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 20V, Positive-QTOF	splash10-0006-9410000000-db2c427d6e545b63edd5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 40V, Positive-QTOF	splash10-0kgp-9300000000-bfe21747c50d2027dfe1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 10V, Negative-QTOF	splash10-014i-0590000000-661fa8e58b93877e17e8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 20V, Negative-QTOF	splash10-00r2-3920000000-955f0b209c805b113d06	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 40V, Negative-QTOF	splash10-009g-9400000000-15d45a9a981d45baa561	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 10V, Positive-QTOF	splash10-0159-1690000000-316048929f31d0454bdd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 20V, Positive-QTOF	splash10-001l-9800000000-68799390f9c48f0fbbe8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 40V, Positive-QTOF	splash10-0006-9000000000-8c73d19bcf59f354e6e3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 10V, Negative-QTOF	splash10-014i-0190000000-62c03771237c1dee714c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 20V, Negative-QTOF	splash10-0002-2910000000-b99e195589588e8f8dc5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyllysine 40V, Negative-QTOF	splash10-0006-9100000000-1257701ef783e66df33b	2021-10-11	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

FDB111751

KNApSAcK ID

Not Available

Chemspider ID

5379128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7016106

PDB ID

Not Available

ChEBI ID

132403

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

Kwinkowski M, Grabowski S, Konieczna I, Nazarenko EL, Kaca W: The cross-reactivity of Shewanella fidelis lipopolysaccharide with anti-Proteus antibodies. Pol J Microbiol. 2009;58(3):275-8. [PubMed:19899622 ]
Sidorczyk Z, Kondakova AN, Zych K, Senchenkova SN, Shashkov AS, Drzewiecka D, Knirel YA: Structure of the O-polysaccharide from Proteus myxofaciens. Classification of the bacterium into a new Proteus-O-serogroup. Eur J Biochem. 2003 Aug;270(15):3182-8. [PubMed:12869193 ]
Gould LJ, Yager DR, McGeehan GM, Diegelmann RF: Method to analyze collagenase and gelatinase activity by fibroblasts in culture. In Vitro Cell Dev Biol Anim. 1999 Feb;35(2):75-9. [PubMed:10475260 ]
Swierzko AS, Cedzynski M, Ziolkowski A, Senchenkova SN, Perepelov AV, Knirel YA, Kaca W: Structure and serological characterization of an Nepsilon-[(R)-1-carboxyethyl]-L-lysine-containing O-chain of the lipopolysaccharide of Proteus mirabilis O13. Arch Immunol Ther Exp (Warsz). 2001;49(2):163-9. [PubMed:11348021 ]
Kocharova NA, Zatonsky GV, Torzewska A, Macieja Z, Bystrova OV, Shashkov AS, Knirel YA, Rozalski A: Structure of the O-specific polysaccharide of Providencia rustigianii O14 containing N(epsilon)-[(S)-1-carboxyethyl]-N(alpha)-(D-galacturonoyl)-L-lysine. Carbohydr Res. 2003 Apr 22;338(9):1009-16. [PubMed:12681927 ]
Kocharova NA, Ovchinnikova OG, Bialczak-Kokot M, Shashkov AS, Knirel YA, Rozalski A: Structure of the O-polysaccharide of Providencia alcalifaciens O25 containing an amide of D-galacturonic acid with N(epsilon)-[(R)-1-carboxyethyl]-L-lysine. Biochemistry (Mosc). 2011 Jun;76(6):707-12. doi: 10.1134/S0006297911060125. [PubMed:21639852 ]

Showing metabocard for Alanyllysine (HMDB0028692)

MOL for HMDB0028692 (Alanyllysine)

3D MOL for HMDB0028692 (Alanyllysine)

3D SDF for HMDB0028692 (Alanyllysine)

3D-SDF for HMDB0028692 (Alanyllysine)

PDB for HMDB0028692 (Alanyllysine)

3D PDB for HMDB0028692 (Alanyllysine)

SMILES for HMDB0028692 (Alanyllysine)

INCHI for HMDB0028692 (Alanyllysine)

Structure for HMDB0028692 (Alanyllysine)

3D Structure for HMDB0028692 (Alanyllysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra