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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:52:14 UTC

Update Date

2021-09-26 23:06:39 UTC

HMDB ID

HMDB0253432

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid

Description

(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid 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 (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-6-amino-2-(2-iminoethylamino)hexanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid 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

HMDB0253432
     RDKit          3D
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8782    1.4779   -1.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    1.6628   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.8306    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -0.2149   -0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -1.1531   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.3335   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -1.1099   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.3072   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    0.8138    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.8674    0.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -2.0186    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -1.9946    1.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -2.9958    0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    2.0383   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471    2.4306    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    0.3896    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.5171    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    0.0000   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.7924   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    0.2454   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.4400    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.9953   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -1.5462    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1298   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -0.9516   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    1.2366    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    0.3992    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    2.1295   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    2.7201    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -3.9155    0.5047 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
  5 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
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END

HMDB0253432
     RDKit          3D
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8782    1.4779   -1.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    1.6628   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.8306    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -0.2149   -0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -1.1531   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.3335   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -1.1099   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.3072   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    0.8138    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.8674    0.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -2.0186    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -1.9946    1.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -2.9958    0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    2.0383   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471    2.4306    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    0.3896    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.5171    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    0.0000   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.7924   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    0.2454   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.4400    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.9953   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -1.5462    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1298   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -0.9516   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    1.2366    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    0.3992    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    2.1295   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    2.7201    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -3.9155    0.5047 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
  5 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
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 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       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.263   4.001   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   6.311   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.265   7.081   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0253432
HETATM    1  N1  UNL     1      -3.878   1.478  -1.439  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.395   1.663  -0.277  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.245   0.831   0.183  1.00  0.00           C  
HETATM    4  N2  UNL     1      -2.028  -0.215  -0.710  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.987  -1.153  -0.494  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.315  -0.334  -0.552  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.548  -1.110  -0.350  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.806  -0.307  -0.467  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.995   0.814   0.473  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.041   1.867   0.428  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.102  -2.019   0.653  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.030  -1.995   1.522  1.00  0.00           O  
HETATM   13  O2  UNL     1      -0.148  -2.996   0.895  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.668   2.038  -1.776  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.847   2.431   0.340  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.585   0.390   1.169  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.439   1.517   0.433  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.100   0.000  -1.723  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.960  -1.792  -1.405  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.373   0.245  -1.488  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.274   0.440   0.276  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.666  -1.995  -1.003  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.578  -1.546   0.701  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.867   0.130  -1.514  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.721  -0.952  -0.407  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.035   1.237   0.315  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.033   0.399   1.512  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.850   2.129  -0.575  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.462   2.720   0.893  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.152  -3.915   0.505  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   11   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   28   29
CONECT   11   12   12   13
CONECT   13   30
END

HMDB0253432
     RDKit          3D
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8782    1.4779   -1.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    1.6628   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.8306    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -0.2149   -0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -1.1531   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.3335   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -1.1099   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.3072   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    0.8138    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.8674    0.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -2.0186    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -1.9946    1.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -2.9958    0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    2.0383   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471    2.4306    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    0.3896    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.5171    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    0.0000   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.7924   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    0.2454   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.4400    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.9953   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -1.5462    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1298   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -0.9516   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    1.2366    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    0.3992    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    2.1295   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    2.7201    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -3.9155    0.5047 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
  5 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
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 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 Stereo Labels

Synonyms

Value	Source
(2S)-6-Amino-2-(2-iminoethylamino)hexanoate	Generator

Chemical Formula

C₈H₁₇N₃O₂

Average Molecular Weight

187.243

Monoisotopic Molecular Weight

187.132076799

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NCCCCC(NCC=N)C(O)=O

InChI Identifier

InChI=1S/C8H17N3O2/c9-4-2-1-3-7(8(12)13)11-6-5-10/h5,7,10-11H,1-4,6,9H2,(H,12,13)

InChI Key

NNRMAICNBIUGOW-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)

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	-3.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.04	ChemAxon
pKa (Strongest Basic)	10.27	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	20.56 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]+	140.22	30932474
DeepCCS	[M-H]-	136.488	30932474
DeepCCS	[M-2H]-	173.934	30932474
DeepCCS	[M+Na]+	149.12	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid	NCCCCC(NCC=N)C(O)=O	2809.3	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid	NCCCCC(NCC=N)C(O)=O	1820.6	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid	NCCCCC(NCC=N)C(O)=O	1802.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #1	C[Si](C)(C)NCCCCC(NCC=N)C(=O)O[Si](C)(C)C	1946.3	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #1	C[Si](C)(C)NCCCCC(NCC=N)C(=O)O[Si](C)(C)C	1858.1	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #1	C[Si](C)(C)NCCCCC(NCC=N)C(=O)O[Si](C)(C)C	2720.1	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)N(CC=N)[Si](C)(C)C	1821.7	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)N(CC=N)[Si](C)(C)C	1852.4	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)N(CC=N)[Si](C)(C)C	3003.9	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #3	C[Si](C)(C)N=CCNC(CCCCN)C(=O)O[Si](C)(C)C	1880.5	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #3	C[Si](C)(C)N=CCNC(CCCCN)C(=O)O[Si](C)(C)C	1949.9	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #3	C[Si](C)(C)N=CCNC(CCCCN)C(=O)O[Si](C)(C)C	2988.6	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(NCC=N)C(=O)O)[Si](C)(C)C	2119.4	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(NCC=N)C(=O)O)[Si](C)(C)C	1983.4	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(NCC=N)C(=O)O)[Si](C)(C)C	2992.7	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=O)O)N(CC=N)[Si](C)(C)C	1972.5	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=O)O)N(CC=N)[Si](C)(C)C	1960.8	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=O)O)N(CC=N)[Si](C)(C)C	2776.3	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #6	C[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C)C(=O)O	2011.2	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #6	C[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C)C(=O)O	2022.8	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #6	C[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C)C(=O)O	2896.5	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #7	C[Si](C)(C)N=CCN(C(CCCCN)C(=O)O)[Si](C)(C)C	1909.0	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #7	C[Si](C)(C)N=CCN(C(CCCCN)C(=O)O)[Si](C)(C)C	2003.6	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TMS,isomer #7	C[Si](C)(C)N=CCN(C(CCCCN)C(=O)O)[Si](C)(C)C	3049.0	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NCC=N	2077.0	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NCC=N	2021.5	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NCC=N	2482.8	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(CC=N)[Si](C)(C)C	1932.9	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(CC=N)[Si](C)(C)C	2007.9	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(CC=N)[Si](C)(C)C	2402.1	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #3	C[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1994.0	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #3	C[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2034.9	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #3	C[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2467.2	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #4	C[Si](C)(C)N=CCN(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1933.2	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #4	C[Si](C)(C)N=CCN(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2030.7	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #4	C[Si](C)(C)N=CCN(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2781.9	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #5	C[Si](C)(C)N(CC=N)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2140.7	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #5	C[Si](C)(C)N(CC=N)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2121.7	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #5	C[Si](C)(C)N(CC=N)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2606.3	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #6	C[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2175.2	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #6	C[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2140.9	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #6	C[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2710.5	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #7	C[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2033.1	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #7	C[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2137.5	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TMS,isomer #7	C[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2604.2	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(CC=N)[Si](C)(C)C	2144.0	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(CC=N)[Si](C)(C)C	2154.0	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(CC=N)[Si](C)(C)C	2299.2	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #2	C[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2153.9	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #2	C[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2131.9	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #2	C[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2359.4	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #3	C[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2023.8	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #3	C[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2132.3	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #3	C[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2303.0	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #4	C[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2230.0	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #4	C[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2236.6	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TMS,isomer #4	C[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2508.8	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,5TMS,isomer #1	C[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2269.2	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,5TMS,isomer #1	C[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2230.5	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,5TMS,isomer #1	C[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2242.0	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NCC=N)C(=O)O[Si](C)(C)C(C)(C)C	2371.1	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NCC=N)C(=O)O[Si](C)(C)C(C)(C)C	2283.4	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NCC=N)C(=O)O[Si](C)(C)C(C)(C)C	2679.5	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(CC=N)[Si](C)(C)C(C)(C)C	2297.2	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(CC=N)[Si](C)(C)C(C)(C)C	2265.0	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(CC=N)[Si](C)(C)C(C)(C)C	2943.4	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2352.1	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2336.7	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2939.2	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(NCC=N)C(=O)O)[Si](C)(C)C(C)(C)C	2527.1	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(NCC=N)C(=O)O)[Si](C)(C)C(C)(C)C	2346.6	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(NCC=N)C(=O)O)[Si](C)(C)C(C)(C)C	2899.1	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(CC=N)[Si](C)(C)C(C)(C)C	2479.3	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(CC=N)[Si](C)(C)C(C)(C)C	2349.4	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(CC=N)[Si](C)(C)C(C)(C)C	2789.4	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2509.4	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2345.7	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2843.8	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2398.7	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2354.0	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3004.5	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC=N	2747.5	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC=N	2579.4	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC=N	2644.3	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC=N)[Si](C)(C)C(C)(C)C	2652.4	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC=N)[Si](C)(C)C(C)(C)C	2587.8	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC=N)[Si](C)(C)C(C)(C)C	2626.4	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2659.6	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2592.8	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2646.8	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2618.1	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2578.2	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2870.2	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC=N)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2803.2	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC=N)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2623.3	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC=N)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2759.1	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2854.2	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2652.5	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2807.0	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2746.2	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2629.3	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2773.5	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC=N)[Si](C)(C)C(C)(C)C	3020.2	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC=N)[Si](C)(C)C(C)(C)C	2849.1	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC=N)[Si](C)(C)C(C)(C)C	2624.0	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3027.6	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2853.8	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=CCNC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2663.4	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2945.9	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2810.1	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2669.9	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3075.8	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2881.6	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2782.3	Standard polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.2	Semi standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.5	Standard non polar	33892256
(2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=CCN(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2690.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9400000000-8c81040798cbe348e0f8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	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 - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid 10V, Positive-QTOF	splash10-00dr-0900000000-7c860d67cef2c6376156	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid 20V, Positive-QTOF	splash10-0059-4900000000-253135c5cd9a19a3127d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid 40V, Positive-QTOF	splash10-0006-9000000000-cab770947f557a2ea5d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid 10V, Negative-QTOF	splash10-000i-0900000000-9a3441ba78bde4936df2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid 20V, Negative-QTOF	splash10-000j-1900000000-5a59940f35f64c5b339d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid 40V, Negative-QTOF	splash10-0006-9400000000-a7989a431a3b84538606	2021-10-12	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

16349091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17897121

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 (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid (HMDB0253432)

MOL for HMDB0253432 ((2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid)

3D MOL for HMDB0253432 ((2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid)

3D SDF for HMDB0253432 ((2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid)

3D-SDF for HMDB0253432 ((2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid)

PDB for HMDB0253432 ((2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid)

3D PDB for HMDB0253432 ((2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid)

SMILES for HMDB0253432 ((2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid)

INCHI for HMDB0253432 ((2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid)

Structure for HMDB0253432 ((2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid)

3D Structure for HMDB0253432 ((2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra