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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:28 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029447

Secondary Accession Numbers

HMDB29447

Metabolite Identification

Common Name

Lysinoalanine

Description

Lysinoalanine, also known as LAL, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on Lysinoalanine.

Structure

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

HMDB0029447
     RDKit          3D
Lysinoalanine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.6224   -0.4161   -1.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -0.7157    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    0.6172    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.2977   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    0.4810   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    1.2695   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.6169   -1.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.5431   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.1812   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -1.5120   -0.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   -0.1624    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.8998    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -1.3862    1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -1.4039    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -1.8016    2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188   -1.5994    0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    0.5180   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.1210   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -1.3842    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    0.4154    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.2798    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    2.2976    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.4898   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.3085    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4698   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.3693   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.2822   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.2027   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    1.5630    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.0327    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.3284   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -2.0494   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -2.0446   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -1.4192    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -1.0205    0.6380 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 16 35  1  0
M  END


  Mrv0541 05061304462D          

 16 15  0  0  0  0            999 V2000
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029447

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCCNCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
IMSOBGJSYSFTKG-UHFFFAOYSA-N

> <FORMULA>
C9H19N3O4

> <MOLECULAR_WEIGHT>
233.2649

> <EXACT_MASS>
233.137556111

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.373122951443648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-4.13

> <JCHEM_LOGP>
-6.140531830097734

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.5612976597501835

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7560825775498188

> <JCHEM_PKA_STRONGEST_BASIC>
10.20936733359581

> <JCHEM_POLAR_SURFACE_AREA>
138.67

> <JCHEM_REFRACTIVITY>
56.3638

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029447
     RDKit          3D
Lysinoalanine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.6224   -0.4161   -1.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -0.7157    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    0.6172    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.2977   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    0.4810   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    1.2695   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.6169   -1.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.5431   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.1812   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -1.5120   -0.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   -0.1624    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.8998    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -1.3862    1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -1.4039    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -1.8016    2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188   -1.5994    0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    0.5180   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.1210   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -1.3842    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    0.4154    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.2798    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    2.2976    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.4898   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.3085    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4698   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.3693   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.2822   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.2027   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    1.5630    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.0327    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.3284   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -2.0494   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -2.0446   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -1.4192    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -1.0205    0.6380 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 16 35  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.979   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      11.646   3.644   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.310  -0.206   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      14.313   2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.979  -0.206   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2   12                                                       
CONECT    5    7   12                                                       
CONECT    6    3    8   10                                                  
CONECT    7    5    9   11                                                  
CONECT    8    6   13   14                                                  
CONECT    9    7   15   16                                                  
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    4    5                                                       
CONECT   13    8                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0029447
HETATM    1  N1  UNL     1      -3.622  -0.416  -1.186  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.117  -0.716   0.141  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.750   0.617   0.776  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.698   1.298  -0.064  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.440   0.481  -0.174  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.528   1.269  -1.046  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.783   0.617  -1.237  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.585   0.543  -0.054  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.890  -0.181  -0.303  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.582  -1.512  -0.737  1.00  0.00           N  
HETATM   11  C8  UNL     1       4.746  -0.162   0.895  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.103   0.900   1.427  1.00  0.00           O  
HETATM   13  O2  UNL     1       5.153  -1.386   1.426  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.167  -1.404   0.946  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.934  -1.802   2.101  1.00  0.00           O  
HETATM   16  O4  UNL     1      -5.419  -1.599   0.393  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.076   0.518  -1.149  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.320  -1.121  -1.477  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.240  -1.384   0.112  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.337   0.415   1.782  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.634   1.280   0.806  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.424   2.298   0.356  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.061   1.490  -1.099  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.017   0.309   0.830  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.637  -0.470  -0.717  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.051   1.369  -2.060  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.678   2.282  -0.679  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.799  -0.203  -1.845  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.786   1.563   0.355  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.047  -0.033   0.731  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.427   0.328  -1.124  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.014  -2.049  -0.050  1.00  0.00           H  
HETATM   33  H17 UNL     1       4.398  -2.045  -1.098  1.00  0.00           H  
HETATM   34  H18 UNL     1       5.511  -1.419   2.383  1.00  0.00           H  
HETATM   35  H19 UNL     1      -6.222  -1.020   0.638  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   14   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28
CONECT    8    9   29   30
CONECT    9   10   11   31
CONECT   10   32   33
CONECT   11   12   12   13
CONECT   13   34
CONECT   14   15   15   16
CONECT   16   35
END

HMDB0029447
     RDKit          3D
Lysinoalanine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.6224   -0.4161   -1.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -0.7157    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    0.6172    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.2977   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    0.4810   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    1.2695   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.6169   -1.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.5431   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.1812   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -1.5120   -0.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   -0.1624    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.8998    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -1.3862    1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -1.4039    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -1.8016    2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188   -1.5994    0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    0.5180   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.1210   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -1.3842    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    0.4154    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.2798    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    2.2976    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.4898   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.3085    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4698   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.3693   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.2822   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.2027   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    1.5630    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.0327    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.3284   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -2.0494   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -2.0446   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -1.4192    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -1.0205    0.6380 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 16 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
LAL	HMDB
N-epsilon-DL-(2-Amino-2-carboxyethyl)-L-lysine	HMDB
N6-(2-Amino-2-carboxyethyl)-L-lysine	HMDB
N6-(2-Amino-2-carboxyethyl)lysine, 9ci	HMDB
2-Amino-6-[(2-amino-2-carboxyethyl)amino]hexanoate	HMDB

Chemical Formula

C₉H₁₉N₃O₄

Average Molecular Weight

233.2649

Monoisotopic Molecular Weight

233.137556111

IUPAC Name

2-amino-6-[(2-amino-2-carboxyethyl)amino]hexanoic acid

Traditional Name

2-amino-6-[(2-amino-2-carboxyethyl)amino]hexanoic acid

CAS Registry Number

18810-04-3

SMILES

NC(CCCCNCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)

InChI Key

IMSOBGJSYSFTKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029447)
Cytoplasm (HMDB: HMDB0029447)

Source

Endogenous

Endogenous (HMDB: HMDB0029447)

Exogenous

Food

Food (HMDB: HMDB0029447)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Antimicrobial agent

Antimicrobial agent (HMDB: HMDB0029447)

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.9 g/L	ALOGPS
logP	-4.1	ALOGPS
logP	-6.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	56.36 m³·mol⁻¹	ChemAxon
Polarizability	24.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.633	31661259
DarkChem	[M-H]-	151.821	31661259
DeepCCS	[M+H]+	149.402	30932474
DeepCCS	[M-H]-	145.488	30932474
DeepCCS	[M-2H]-	183.276	30932474
DeepCCS	[M+Na]+	158.94	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	147.5	32859911
AllCCS	[M+NH4]+	153.9	32859911
AllCCS	[M+Na]+	154.7	32859911
AllCCS	[M-H]-	152.8	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	154.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysinoalanine	NC(CCCCNCC(N)C(O)=O)C(O)=O	3022.9	Standard polar	33892256
Lysinoalanine	NC(CCCCNCC(N)C(O)=O)C(O)=O	2022.7	Standard non polar	33892256
Lysinoalanine	NC(CCCCNCC(N)C(O)=O)C(O)=O	2407.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysinoalanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CNCCCCC(N)C(=O)O	2217.1	Semi standard non polar	33892256
Lysinoalanine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCCNCC(N)C(=O)O	2217.3	Semi standard non polar	33892256
Lysinoalanine,1TMS,isomer #3	C[Si](C)(C)NC(CCCCNCC(N)C(=O)O)C(=O)O	2335.4	Semi standard non polar	33892256
Lysinoalanine,1TMS,isomer #4	C[Si](C)(C)NC(CNCCCCC(N)C(=O)O)C(=O)O	2328.0	Semi standard non polar	33892256
Lysinoalanine,1TMS,isomer #5	C[Si](C)(C)N(CCCCC(N)C(=O)O)CC(N)C(=O)O	2356.6	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCNCC(N)C(=O)O[Si](C)(C)C	2213.7	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #10	C[Si](C)(C)NC(CCCCN(CC(N)C(=O)O)[Si](C)(C)C)C(=O)O	2407.9	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #11	C[Si](C)(C)N(C(CNCCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	2463.9	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #12	C[Si](C)(C)NC(CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	2421.4	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #2	C[Si](C)(C)NC(CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	2258.0	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #3	C[Si](C)(C)NC(CCCCNCC(N)C(=O)O[Si](C)(C)C)C(=O)O	2297.1	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	2301.7	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #5	C[Si](C)(C)NC(CCCCNCC(N)C(=O)O)C(=O)O[Si](C)(C)C	2288.1	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #6	C[Si](C)(C)NC(CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	2263.5	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CCCCN(CC(N)C(=O)O)[Si](C)(C)C	2298.6	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #8	C[Si](C)(C)NC(CCCCNCC(N[Si](C)(C)C)C(=O)O)C(=O)O	2381.1	Semi standard non polar	33892256
Lysinoalanine,2TMS,isomer #9	C[Si](C)(C)N(C(CCCCNCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	2502.6	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2275.7	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2292.7	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCCNCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2461.0	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCCNCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2311.1	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #11	C[Si](C)(C)NC(CCCCN(CC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2356.5	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #11	C[Si](C)(C)NC(CCCCN(CC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2351.3	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(N)CCCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2440.4	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(N)CCCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2432.8	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #13	C[Si](C)(C)NC(CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2367.5	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #13	C[Si](C)(C)NC(CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2363.0	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #14	C[Si](C)(C)NC(CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2528.2	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #14	C[Si](C)(C)NC(CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2375.7	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #15	C[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2459.9	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #15	C[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2368.5	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #16	C[Si](C)(C)NC(CCCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2521.5	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #16	C[Si](C)(C)NC(CCCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2410.0	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #17	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	2525.6	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #17	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	2398.2	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #18	C[Si](C)(C)N(CCCCC(N)C(=O)O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2537.3	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #18	C[Si](C)(C)N(CCCCC(N)C(=O)O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2400.8	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #2	C[Si](C)(C)NC(CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2243.1	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #2	C[Si](C)(C)NC(CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2347.8	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2257.7	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2301.9	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #4	C[Si](C)(C)NC(CCCCNCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2329.1	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #4	C[Si](C)(C)NC(CCCCNCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2332.4	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CNCCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2427.6	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CNCCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2379.4	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #6	C[Si](C)(C)NC(CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2356.7	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #6	C[Si](C)(C)NC(CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2342.6	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2469.1	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2354.3	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #8	C[Si](C)(C)NC(CCCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2363.6	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #8	C[Si](C)(C)NC(CCCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2343.5	Standard non polar	33892256
Lysinoalanine,3TMS,isomer #9	C[Si](C)(C)NC(CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2334.1	Semi standard non polar	33892256
Lysinoalanine,3TMS,isomer #9	C[Si](C)(C)NC(CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2341.7	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2299.9	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2387.8	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(N)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2516.3	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(N)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2447.5	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #11	C[Si](C)(C)NC(CCCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2465.8	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #11	C[Si](C)(C)NC(CCCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2502.5	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #12	C[Si](C)(C)NC(CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2398.8	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #12	C[Si](C)(C)NC(CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2417.9	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #13	C[Si](C)(C)NC(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2472.0	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #13	C[Si](C)(C)NC(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2442.8	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCCN(CC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2520.8	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCCN(CC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2453.5	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(N)CCCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2538.5	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(N)CCCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2484.2	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #16	C[Si](C)(C)N(C(CCCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2643.4	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #16	C[Si](C)(C)N(C(CCCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2553.9	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #17	C[Si](C)(C)NC(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2584.1	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #17	C[Si](C)(C)NC(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2474.3	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #18	C[Si](C)(C)NC(CCCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2589.2	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #18	C[Si](C)(C)NC(CCCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2486.8	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2432.1	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2406.6	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #3	C[Si](C)(C)NC(CCCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2311.8	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #3	C[Si](C)(C)NC(CCCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2380.8	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2408.0	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2477.3	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #5	C[Si](C)(C)NC(CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2313.7	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #5	C[Si](C)(C)NC(CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2399.4	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #6	C[Si](C)(C)NC(CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2457.9	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #6	C[Si](C)(C)NC(CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2458.7	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #7	C[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2394.9	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #7	C[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2417.6	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #8	C[Si](C)(C)NC(CCCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2469.1	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #8	C[Si](C)(C)NC(CCCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2476.2	Standard non polar	33892256
Lysinoalanine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CN(CCCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2539.2	Semi standard non polar	33892256
Lysinoalanine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CN(CCCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2464.6	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #1	C[Si](C)(C)NC(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2442.3	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #1	C[Si](C)(C)NC(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2479.9	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #10	C[Si](C)(C)NC(CCCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2556.9	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #10	C[Si](C)(C)NC(CCCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2541.1	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #11	C[Si](C)(C)NC(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2570.8	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #11	C[Si](C)(C)NC(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2514.7	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #12	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2742.6	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #12	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2598.8	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #2	C[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2368.4	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #2	C[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2466.0	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #3	C[Si](C)(C)NC(CCCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2429.3	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #3	C[Si](C)(C)NC(CCCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2523.0	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2536.4	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2485.6	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2546.2	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2521.8	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2625.7	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2594.2	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #7	C[Si](C)(C)NC(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2560.2	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #7	C[Si](C)(C)NC(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2527.7	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #8	C[Si](C)(C)NC(CCCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2569.2	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #8	C[Si](C)(C)NC(CCCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2529.8	Standard non polar	33892256
Lysinoalanine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2633.5	Semi standard non polar	33892256
Lysinoalanine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2598.0	Standard non polar	33892256
Lysinoalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2659.6	Semi standard non polar	33892256
Lysinoalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2614.7	Standard non polar	33892256
Lysinoalanine,6TMS,isomer #2	C[Si](C)(C)NC(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2584.8	Semi standard non polar	33892256
Lysinoalanine,6TMS,isomer #2	C[Si](C)(C)NC(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2561.8	Standard non polar	33892256
Lysinoalanine,6TMS,isomer #3	C[Si](C)(C)NC(CCCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2585.0	Semi standard non polar	33892256
Lysinoalanine,6TMS,isomer #3	C[Si](C)(C)NC(CCCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2576.4	Standard non polar	33892256
Lysinoalanine,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2744.5	Semi standard non polar	33892256
Lysinoalanine,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2641.6	Standard non polar	33892256
Lysinoalanine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2759.6	Semi standard non polar	33892256
Lysinoalanine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2640.5	Standard non polar	33892256
Lysinoalanine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2846.5	Semi standard non polar	33892256
Lysinoalanine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2676.7	Standard non polar	33892256
Lysinoalanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNCCCCC(N)C(=O)O	2478.8	Semi standard non polar	33892256
Lysinoalanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNCC(N)C(=O)O	2471.8	Semi standard non polar	33892256
Lysinoalanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCNCC(N)C(=O)O)C(=O)O	2583.2	Semi standard non polar	33892256
Lysinoalanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CNCCCCC(N)C(=O)O)C(=O)O	2565.4	Semi standard non polar	33892256
Lysinoalanine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCC(N)C(=O)O)CC(N)C(=O)O	2586.8	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2679.6	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2875.1	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CNCCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2885.6	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2890.3	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2734.0	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCNCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2774.2	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2796.4	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCCCNCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2761.5	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2738.8	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2787.5	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCCNCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2848.1	Semi standard non polar	33892256
Lysinoalanine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CCCCNCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2923.0	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCNCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2935.1	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCNCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2873.7	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCNCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3122.6	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCNCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2887.7	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3050.1	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2917.2	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3080.6	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.3	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3062.5	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2930.3	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3176.4	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2917.0	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3175.6	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2921.1	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CCCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3182.2	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CCCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2940.9	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	3170.3	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	2934.2	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCCC(N)C(=O)O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.2	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCCC(N)C(=O)O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2950.2	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2913.2	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2909.9	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2982.1	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2894.5	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCNCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3001.4	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCNCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2886.9	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CNCCCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3090.1	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CNCCCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.8	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3063.0	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2928.3	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3117.4	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2897.9	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3067.3	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2909.1	Standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3001.5	Semi standard non polar	33892256
Lysinoalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2895.1	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCNCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3135.6	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCNCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3083.2	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.6	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3121.5	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCCCNCC(C(=O)O)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	3336.5	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCCCNCC(C(=O)O)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	3153.9	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3291.8	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3103.7	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CNCCCCC(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)C(=O)O	3364.4	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CNCCCCC(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)C(=O)O	3134.2	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN(CC(N)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	3364.8	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN(CC(N)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	3149.0	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3376.0	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.5	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(CCCCNCC(C(=O)O)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	3487.8	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(CCCCNCC(C(=O)O)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	3178.5	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3447.6	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3139.1	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3469.2	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3150.2	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNCCCCC(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	3326.3	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNCCCCC(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	3112.1	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3226.3	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3092.8	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNCC(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	3271.5	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNCC(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	3164.0	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3229.0	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3118.8	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CNCCCCC(C(=O)O)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	3333.6	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CNCCCCC(C(=O)O)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	3118.3	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3297.5	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3107.4	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCCNCC(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)C(=O)O	3365.5	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCCNCC(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)C(=O)O	3159.0	Standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3401.1	Semi standard non polar	33892256
Lysinoalanine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CN(CCCCC(N)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	3172.1	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CNCCCCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3537.1	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CNCCCCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3298.3	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3626.4	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3327.6	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(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)[Si](C)(C)C(C)(C)C)C(=O)O	3640.0	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(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)[Si](C)(C)C(C)(C)C)C(=O)O	3321.4	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3779.8	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3371.0	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3435.6	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3270.6	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCNCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3503.4	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCNCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3329.9	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(CCCCC(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)[Si](C)(C)C(C)(C)C	3615.8	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(CCCCC(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)[Si](C)(C)C(C)(C)C	3309.9	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC(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)[Si](C)(C)C(C)(C)C	3647.2	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC(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)[Si](C)(C)C(C)(C)C	3352.7	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CNCCCCC(C(=O)O)N([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	3686.3	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CNCCCCC(C(=O)O)N([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	3372.9	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3623.1	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3314.7	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(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)[Si](C)(C)C(C)(C)C)C(=O)O	3645.2	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(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)[Si](C)(C)C(C)(C)C)C(=O)O	3338.5	Standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCNCC(C(=O)O)N([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	3688.3	Semi standard non polar	33892256
Lysinoalanine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCNCC(C(=O)O)N([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	3374.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysinoalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-aa85429c59d9c8429a27	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysinoalanine GC-MS (2 TMS) - 70eV, Positive	splash10-02fw-9761000000-14b39d127d35c3eab2ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysinoalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysinoalanine 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 - Lysinoalanine 10V, Positive-QTOF	splash10-0019-0930000000-9eecb0d7f370b807082a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 20V, Positive-QTOF	splash10-0080-2900000000-e625f3ad1a75fa6279be	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 40V, Positive-QTOF	splash10-03di-5900000000-5b8fe1d0cb8823aedb9c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 10V, Negative-QTOF	splash10-001i-0390000000-f8ffed08ce36e07603d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 20V, Negative-QTOF	splash10-008j-2940000000-0717db859d23296646f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 40V, Negative-QTOF	splash10-00dj-9600000000-8f98433bff448784752a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 10V, Positive-QTOF	splash10-001i-0290000000-dbe248f47786dfc1e30b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 20V, Positive-QTOF	splash10-001i-7930000000-4245c269ee9cfd176136	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 40V, Positive-QTOF	splash10-0a59-9000000000-2865dd0a2f1ccd5eb023	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 10V, Negative-QTOF	splash10-001i-0090000000-1391273e4eee15efe983	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 20V, Negative-QTOF	splash10-001i-0790000000-bd4bf4f8225e840475cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysinoalanine 40V, Negative-QTOF	splash10-0006-9200000000-69ed2044e848d6fd2bc3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000559

KNApSAcK ID

Not Available

Chemspider ID

382126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

432092

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Friedman M: Lysinoalanine in food and in antimicrobial proteins. Adv Exp Med Biol. 1999;459:145-59. [PubMed:10335374 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lysinoalanine (HMDB0029447)

MOL for HMDB0029447 (Lysinoalanine)

3D MOL for HMDB0029447 (Lysinoalanine)

3D SDF for HMDB0029447 (Lysinoalanine)

3D-SDF for HMDB0029447 (Lysinoalanine)

PDB for HMDB0029447 (Lysinoalanine)

3D PDB for HMDB0029447 (Lysinoalanine)

SMILES for HMDB0029447 (Lysinoalanine)

INCHI for HMDB0029447 (Lysinoalanine)

Structure for HMDB0029447 (Lysinoalanine)

3D Structure for HMDB0029447 (Lysinoalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra