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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:54:16 UTC

Update Date

2022-11-23 22:29:17 UTC

HMDB ID

HMDB0255299

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N6-Iminoethyl-l-lysine

Description

N6-Iminoethyl-l-lysine 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 a small amount of articles have been published on N6-Iminoethyl-l-lysine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N6-iminoethyl-l-lysine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N6-Iminoethyl-l-lysine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0255299
     RDKit          3D
n6-iminoethyl-l-lysine
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5995    2.2973   -1.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    1.4077   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -0.0072   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.2086   -0.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.6330   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -2.0591    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.5772    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.0999    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    0.4611    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -0.1171    0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    1.9194    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    2.4649    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    2.6903    0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    2.1866   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    1.7226    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -0.5142   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.4903    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    0.0874   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.1008    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -2.0657   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -3.1739   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.7298   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -1.9864    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -1.9501    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.4611    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.1646    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.2008   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -0.3145    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    0.5757   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    3.3882   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END

HMDB0255299
     RDKit          3D
n6-iminoethyl-l-lysine
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5995    2.2973   -1.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    1.4077   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -0.0072   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.2086   -0.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.6330   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -2.0591    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.5772    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.0999    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    0.4611    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -0.1171    0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    1.9194    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    2.4649    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    2.6903    0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    2.1866   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    1.7226    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -0.5142   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.4903    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    0.0874   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.1008    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -2.0657   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -3.1739   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.7298   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -1.9864    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -1.9501    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.4611    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.1646    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.2008   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -0.3145    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    0.5757   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    3.3882   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      11.907   5.335   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.906   6.105   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0255299
HETATM    1  N1  UNL     1       2.599   2.297  -1.019  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.212   1.408  -0.370  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.835  -0.007  -0.273  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.392  -0.209  -0.206  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.193  -1.633  -0.114  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.228  -2.059   0.017  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.961  -1.577   1.213  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.079  -0.100   1.271  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.850   0.461   0.070  1.00  0.00           C  
HETATM   10  N3  UNL     1      -3.209  -0.117   0.071  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.966   1.919   0.256  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.082   2.465   0.377  1.00  0.00           O  
HETATM   13  O2  UNL     1      -0.821   2.690   0.296  1.00  0.00           O  
HETATM   14  H1  UNL     1       1.761   2.187  -1.570  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.111   1.723   0.172  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.220  -0.514  -1.195  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.292  -0.490   0.615  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.944   0.087  -1.108  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.859  -2.101   0.650  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.567  -2.066  -1.092  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.291  -3.174  -0.033  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.739  -1.730  -0.938  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.009  -1.986   1.219  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.481  -1.950   2.145  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.158   0.461   1.374  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.698   0.165   2.166  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.388   0.201  -0.881  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.496  -0.315   1.045  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.866   0.576  -0.398  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.666   3.388  -0.418  1.00  0.00           H  
CONECT    1    2    2   14
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   11   27
CONECT   10   28   29
CONECT   11   12   12   13
CONECT   13   30
END

HMDB0255299
     RDKit          3D
n6-iminoethyl-l-lysine
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5995    2.2973   -1.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    1.4077   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -0.0072   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.2086   -0.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.6330   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -2.0591    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.5772    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.0999    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    0.4611    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -0.1171    0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    1.9194    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    2.4649    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    2.6903    0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    2.1866   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    1.7226    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -0.5142   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.4903    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    0.0874   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.1008    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -2.0657   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -3.1739   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.7298   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -1.9864    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -1.9501    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.4611    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.1646    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.2008   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -0.3145    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    0.5757   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    3.3882   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₇N₃O₂

Average Molecular Weight

187.243

Monoisotopic Molecular Weight

187.132076799

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H17N3O2/c9-4-6-11-5-2-1-3-7(10)8(12)13/h4,7,9,11H,1-3,5-6,10H2,(H,12,13)

InChI Key

FOFYPECJVAGEIX-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
Fatty acid
Fatty acyl
Amino acid
Aldimine
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Primary aldimine
Secondary amine
Organonitrogen compound
Amine
Primary aliphatic amine
Imine
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Primary amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-2.6	ALOGPS
logP	-3.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.29	ChemAxon
pKa (Strongest Basic)	9.78	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	60.22 m³·mol⁻¹	ChemAxon
Polarizability	20.62 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]+	138.413	30932474
DeepCCS	[M-H]-	134.843	30932474
DeepCCS	[M-2H]-	172.13	30932474
DeepCCS	[M+Na]+	147.336	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
n6-iminoethyl-l-lysine	NC(CCCCNCC=N)C(O)=O	2736.7	Standard polar	33892256
n6-iminoethyl-l-lysine	NC(CCCCNCC=N)C(O)=O	1779.4	Standard non polar	33892256
n6-iminoethyl-l-lysine	NC(CCCCNCC=N)C(O)=O	1905.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
n6-iminoethyl-l-lysine,2TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC=N)C(=O)O[Si](C)(C)C	1932.6	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC=N)C(=O)O[Si](C)(C)C	1851.4	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC=N)C(=O)O[Si](C)(C)C	2700.1	Standard polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCCN(CC=N)[Si](C)(C)C	1891.7	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCCN(CC=N)[Si](C)(C)C	1912.7	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCCN(CC=N)[Si](C)(C)C	3059.9	Standard polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #3	C[Si](C)(C)N=CCNCCCCC(N)C(=O)O[Si](C)(C)C	1909.3	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #3	C[Si](C)(C)N=CCNCCCCC(N)C(=O)O[Si](C)(C)C	1982.2	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #3	C[Si](C)(C)N=CCNCCCCC(N)C(=O)O[Si](C)(C)C	3005.2	Standard polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #4	C[Si](C)(C)N(C(CCCCNCC=N)C(=O)O)[Si](C)(C)C	2098.1	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #4	C[Si](C)(C)N(C(CCCCNCC=N)C(=O)O)[Si](C)(C)C	1905.9	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #4	C[Si](C)(C)N(C(CCCCNCC=N)C(=O)O)[Si](C)(C)C	2879.9	Standard polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #5	C[Si](C)(C)NC(CCCCN(CC=N)[Si](C)(C)C)C(=O)O	2010.0	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #5	C[Si](C)(C)NC(CCCCN(CC=N)[Si](C)(C)C)C(=O)O	1929.8	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #5	C[Si](C)(C)NC(CCCCN(CC=N)[Si](C)(C)C)C(=O)O	2868.2	Standard polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #6	C[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C)C(=O)O	2013.5	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #6	C[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C)C(=O)O	1956.2	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #6	C[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C)C(=O)O	2864.7	Standard polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #7	C[Si](C)(C)N=CCN(CCCCC(N)C(=O)O)[Si](C)(C)C	2016.9	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #7	C[Si](C)(C)N=CCN(CCCCC(N)C(=O)O)[Si](C)(C)C	1996.8	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TMS,isomer #7	C[Si](C)(C)N=CCN(CCCCC(N)C(=O)O)[Si](C)(C)C	3250.3	Standard polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCNCC=N)N([Si](C)(C)C)[Si](C)(C)C	2083.2	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCNCC=N)N([Si](C)(C)C)[Si](C)(C)C	1983.1	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCNCC=N)N([Si](C)(C)C)[Si](C)(C)C	2434.3	Standard polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #2	C[Si](C)(C)NC(CCCCN(CC=N)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1967.4	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #2	C[Si](C)(C)NC(CCCCN(CC=N)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2009.8	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #2	C[Si](C)(C)NC(CCCCN(CC=N)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2424.1	Standard polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #3	C[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1997.3	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #3	C[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2024.9	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #3	C[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2444.6	Standard polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #4	C[Si](C)(C)N=CCN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1983.0	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #4	C[Si](C)(C)N=CCN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2073.9	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #4	C[Si](C)(C)N=CCN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2833.0	Standard polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #5	C[Si](C)(C)N(CC=N)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2157.5	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #5	C[Si](C)(C)N(CC=N)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2072.7	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #5	C[Si](C)(C)N(CC=N)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2601.9	Standard polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #6	C[Si](C)(C)N=CCNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2136.3	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #6	C[Si](C)(C)N=CCNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2092.1	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #6	C[Si](C)(C)N=CCNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2627.0	Standard polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #7	C[Si](C)(C)N=CCN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2084.0	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #7	C[Si](C)(C)N=CCN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2081.4	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TMS,isomer #7	C[Si](C)(C)N=CCN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2661.8	Standard polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN(CC=N)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2163.0	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN(CC=N)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2134.2	Standard non polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN(CC=N)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2296.8	Standard polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #2	C[Si](C)(C)N=CCNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2146.5	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #2	C[Si](C)(C)N=CCNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2134.5	Standard non polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #2	C[Si](C)(C)N=CCNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2316.0	Standard polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #3	C[Si](C)(C)N=CCN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2054.6	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #3	C[Si](C)(C)N=CCN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2115.9	Standard non polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #3	C[Si](C)(C)N=CCN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2321.6	Standard polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #4	C[Si](C)(C)N=CCN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2236.7	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #4	C[Si](C)(C)N=CCN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2201.1	Standard non polar	33892256
n6-iminoethyl-l-lysine,4TMS,isomer #4	C[Si](C)(C)N=CCN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2497.1	Standard polar	33892256
n6-iminoethyl-l-lysine,5TMS,isomer #1	C[Si](C)(C)N=CCN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2299.0	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,5TMS,isomer #1	C[Si](C)(C)N=CCN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2223.4	Standard non polar	33892256
n6-iminoethyl-l-lysine,5TMS,isomer #1	C[Si](C)(C)N=CCN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2238.7	Standard polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCNCC=N)C(=O)O[Si](C)(C)C(C)(C)C	2364.3	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCNCC=N)C(=O)O[Si](C)(C)C(C)(C)C	2283.4	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCNCC=N)C(=O)O[Si](C)(C)C(C)(C)C	2659.9	Standard polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC=N)[Si](C)(C)C(C)(C)C	2360.3	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC=N)[Si](C)(C)C(C)(C)C	2357.5	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC=N)[Si](C)(C)C(C)(C)C	2993.4	Standard polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2350.7	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2376.1	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2961.1	Standard polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCCCNCC=N)C(=O)O)[Si](C)(C)C(C)(C)C	2486.3	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCCCNCC=N)C(=O)O)[Si](C)(C)C(C)(C)C	2315.1	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCCCNCC=N)C(=O)O)[Si](C)(C)C(C)(C)C	2811.8	Standard polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCCCN(CC=N)[Si](C)(C)C(C)(C)C)C(=O)O	2479.3	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCCCN(CC=N)[Si](C)(C)C(C)(C)C)C(=O)O	2377.3	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCCCN(CC=N)[Si](C)(C)C(C)(C)C)C(=O)O	2843.6	Standard polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2456.4	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2366.8	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2826.6	Standard polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2460.9	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2400.4	Standard non polar	33892256
n6-iminoethyl-l-lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3178.3	Standard polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCNCC=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2723.6	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCNCC=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2547.5	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCNCC=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2603.2	Standard polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,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	2647.0	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,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	2605.3	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,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	2639.8	Standard polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2638.9	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2609.0	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2629.5	Standard polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2658.9	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2640.0	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2918.6	Standard polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC=N)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2781.9	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC=N)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2619.7	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC=N)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2745.7	Standard polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2781.6	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2649.5	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2740.7	Standard polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2757.2	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2646.0	Standard non polar	33892256
n6-iminoethyl-l-lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2808.9	Standard polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN(CC=N)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.9	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN(CC=N)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2842.2	Standard non polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN(CC=N)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2614.4	Standard polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=CCNCCCCC(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	2991.6	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=CCNCCCCC(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	2854.2	Standard non polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=CCNCCCCC(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	2629.1	Standard polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCN(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	2920.0	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCN(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	2821.0	Standard non polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCN(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	2680.1	Standard polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(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	3056.2	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(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	2875.4	Standard non polar	33892256
n6-iminoethyl-l-lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(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	2764.5	Standard polar	33892256
n6-iminoethyl-l-lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=CCN(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	3341.9	Semi standard non polar	33892256
n6-iminoethyl-l-lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=CCN(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	3056.6	Standard non polar	33892256
n6-iminoethyl-l-lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=CCN(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	2682.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Iminoethyl-l-lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9200000000-c197bfff51467a6830c2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Iminoethyl-l-lysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Iminoethyl-l-lysine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Iminoethyl-l-lysine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Iminoethyl-l-lysine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Iminoethyl-l-lysine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Iminoethyl-l-lysine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Iminoethyl-l-lysine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Iminoethyl-l-lysine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Iminoethyl-l-lysine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10738728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21982780

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N6-Iminoethyl-l-lysine (HMDB0255299)

MOL for HMDB0255299 (N6-Iminoethyl-l-lysine)

3D MOL for HMDB0255299 (N6-Iminoethyl-l-lysine)

3D SDF for HMDB0255299 (N6-Iminoethyl-l-lysine)

3D-SDF for HMDB0255299 (N6-Iminoethyl-l-lysine)

PDB for HMDB0255299 (N6-Iminoethyl-l-lysine)

3D PDB for HMDB0255299 (N6-Iminoethyl-l-lysine)

SMILES for HMDB0255299 (N6-Iminoethyl-l-lysine)

INCHI for HMDB0255299 (N6-Iminoethyl-l-lysine)

Structure for HMDB0255299 (N6-Iminoethyl-l-lysine)

3D Structure for HMDB0255299 (N6-Iminoethyl-l-lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra