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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:43:39 UTC

Update Date

2021-09-26 23:04:25 UTC

HMDB ID

HMDB0252051

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl lysine

Description

Ethyl 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 significant number of articles have been published on Ethyl lysine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl lysine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl 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

HMDB0252051
     RDKit          3D
Ethyl lysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.5915    1.0889   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    0.5658   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.7104   -1.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -0.7979   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0481   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    0.0433    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.9835   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.0642    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.1837    0.9944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -2.2222    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -3.0797   -0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -2.6037    1.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    0.9657   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    0.6332    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    2.1859   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    1.3031   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.4676   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -1.5088   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -0.4050    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    1.1046   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.3185   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.4906    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.9460    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.5919   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.9815   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    1.4777    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.8193    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -0.1325    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.0242    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.8821    1.9895 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
  4 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HMDB0252051
     RDKit          3D
Ethyl lysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.5915    1.0889   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    0.5658   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.7104   -1.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -0.7979   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0481   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    0.0433    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.9835   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.0642    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.1837    0.9944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -2.2222    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -3.0797   -0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -2.6037    1.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    0.9657   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    0.6332    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    2.1859   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    1.3031   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.4676   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -1.5088   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -0.4050    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    1.1046   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.3185   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.4906    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.9460    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.5919   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.9815   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    1.4777    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.8193    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -0.1325    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.0242    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.8821    1.9895 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
  4 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 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       5.596   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  N   UNK     0       8.264   4.771   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0252051
HETATM    1  C1  UNL     1      -3.591   1.089  -0.125  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.767   0.566  -1.279  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.200  -0.710  -1.080  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.163  -0.798  -0.074  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.002   0.048  -0.468  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.155   0.043   0.499  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.217   0.983  -0.098  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.426   1.064   0.781  1.00  0.00           C  
HETATM    9  N2  UNL     1       4.091  -0.184   0.994  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.870  -2.222   0.111  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.459  -3.080  -0.562  1.00  0.00           O  
HETATM   12  O2  UNL     1       0.063  -2.604   1.037  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.686   0.966  -0.286  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.337   0.633   0.837  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.425   2.186  -0.021  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.027   1.303  -1.638  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.497   0.468  -2.133  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.846  -1.509  -1.085  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.580  -0.405   0.904  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.336   1.105  -0.556  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.400  -0.319  -1.446  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.897   0.491   1.482  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.591  -0.946   0.657  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.429   0.592  -1.106  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.743   1.981  -0.133  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.071   1.478   1.766  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.131   1.819   0.393  1.00  0.00           H  
HETATM   28  H16 UNL     1       5.115  -0.132   0.785  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.622  -1.024   0.651  1.00  0.00           H  
HETATM   30  H18 UNL     1      -0.169  -2.882   1.989  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18
CONECT    4    5   10   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   28   29
CONECT   10   11   11   12
CONECT   12   30
END

HMDB0252051
     RDKit          3D
Ethyl lysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.5915    1.0889   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    0.5658   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.7104   -1.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -0.7979   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0481   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    0.0433    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.9835   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.0642    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.1837    0.9944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -2.2222    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -3.0797   -0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -2.6037    1.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    0.9657   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    0.6332    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    2.1859   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    1.3031   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.4676   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -1.5088   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -0.4050    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    1.1046   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.3185   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.4906    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.9460    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.5919   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.9815   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    1.4777    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.8193    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -0.1325    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.0242    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.8821    1.9895 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
  4 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₈N₂O₂

Average Molecular Weight

174.244

Monoisotopic Molecular Weight

174.136827828

IUPAC Name

6-amino-2-(ethylamino)hexanoic acid

Traditional Name

6-amino-2-(ethylamino)hexanoic acid

CAS Registry Number

Not Available

SMILES

CCNC(CCCCN)C(O)=O

InChI Identifier

InChI=1S/C8H18N2O2/c1-2-10-7(8(11)12)5-3-4-6-9/h7,10H,2-6,9H2,1H3,(H,11,12)

InChI Key

PVPFJQSVZPTWMY-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
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Primary amine
Organic oxygen compound
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	-2.1	ALOGPS
logP	-2.7	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	2.4	ChemAxon
pKa (Strongest Basic)	10.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	75.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	47.33 m³·mol⁻¹	ChemAxon
Polarizability	19.95 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]+	138.468	30932474
DeepCCS	[M-H]-	135.209	30932474
DeepCCS	[M-2H]-	172.151	30932474
DeepCCS	[M+Na]+	147.282	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl lysine	CCNC(CCCCN)C(O)=O	2446.5	Standard polar	33892256
Ethyl lysine	CCNC(CCCCN)C(O)=O	1610.0	Standard non polar	33892256
Ethyl lysine	CCNC(CCCCN)C(O)=O	1523.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl lysine,2TMS,isomer #1	CCNC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1686.6	Semi standard non polar	33892256
Ethyl lysine,2TMS,isomer #1	CCNC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1787.4	Standard non polar	33892256
Ethyl lysine,2TMS,isomer #1	CCNC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1966.6	Standard polar	33892256
Ethyl lysine,2TMS,isomer #2	CCN(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1695.3	Semi standard non polar	33892256
Ethyl lysine,2TMS,isomer #2	CCN(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1770.3	Standard non polar	33892256
Ethyl lysine,2TMS,isomer #2	CCN(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2343.1	Standard polar	33892256
Ethyl lysine,2TMS,isomer #3	CCN(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1807.8	Semi standard non polar	33892256
Ethyl lysine,2TMS,isomer #3	CCN(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1863.5	Standard non polar	33892256
Ethyl lysine,2TMS,isomer #3	CCN(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2174.2	Standard polar	33892256
Ethyl lysine,2TMS,isomer #4	CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1882.3	Semi standard non polar	33892256
Ethyl lysine,2TMS,isomer #4	CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1828.9	Standard non polar	33892256
Ethyl lysine,2TMS,isomer #4	CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2291.4	Standard polar	33892256
Ethyl lysine,3TMS,isomer #1	CCN(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1809.9	Semi standard non polar	33892256
Ethyl lysine,3TMS,isomer #1	CCN(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1915.2	Standard non polar	33892256
Ethyl lysine,3TMS,isomer #1	CCN(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1907.6	Standard polar	33892256
Ethyl lysine,3TMS,isomer #2	CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1875.1	Semi standard non polar	33892256
Ethyl lysine,3TMS,isomer #2	CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1910.5	Standard non polar	33892256
Ethyl lysine,3TMS,isomer #2	CCNC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1932.9	Standard polar	33892256
Ethyl lysine,3TMS,isomer #3	CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2000.5	Semi standard non polar	33892256
Ethyl lysine,3TMS,isomer #3	CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1988.5	Standard non polar	33892256
Ethyl lysine,3TMS,isomer #3	CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2123.9	Standard polar	33892256
Ethyl lysine,4TMS,isomer #1	CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2053.0	Semi standard non polar	33892256
Ethyl lysine,4TMS,isomer #1	CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2023.7	Standard non polar	33892256
Ethyl lysine,4TMS,isomer #1	CCN(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1884.4	Standard polar	33892256
Ethyl lysine,2TBDMS,isomer #1	CCNC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2131.4	Semi standard non polar	33892256
Ethyl lysine,2TBDMS,isomer #1	CCNC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2161.4	Standard non polar	33892256
Ethyl lysine,2TBDMS,isomer #1	CCNC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2184.1	Standard polar	33892256
Ethyl lysine,2TBDMS,isomer #2	CCN(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2160.0	Semi standard non polar	33892256
Ethyl lysine,2TBDMS,isomer #2	CCN(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2158.8	Standard non polar	33892256
Ethyl lysine,2TBDMS,isomer #2	CCN(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2422.3	Standard polar	33892256
Ethyl lysine,2TBDMS,isomer #3	CCN(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2299.0	Semi standard non polar	33892256
Ethyl lysine,2TBDMS,isomer #3	CCN(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2216.8	Standard non polar	33892256
Ethyl lysine,2TBDMS,isomer #3	CCN(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2335.1	Standard polar	33892256
Ethyl lysine,2TBDMS,isomer #4	CCNC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2312.9	Semi standard non polar	33892256
Ethyl lysine,2TBDMS,isomer #4	CCNC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2202.9	Standard non polar	33892256
Ethyl lysine,2TBDMS,isomer #4	CCNC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2391.8	Standard polar	33892256
Ethyl lysine,3TBDMS,isomer #1	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	2509.6	Semi standard non polar	33892256
Ethyl lysine,3TBDMS,isomer #1	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	2464.3	Standard non polar	33892256
Ethyl lysine,3TBDMS,isomer #1	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	2282.4	Standard polar	33892256
Ethyl lysine,3TBDMS,isomer #2	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	2563.6	Semi standard non polar	33892256
Ethyl lysine,3TBDMS,isomer #2	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	2481.5	Standard non polar	33892256
Ethyl lysine,3TBDMS,isomer #2	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	2270.4	Standard polar	33892256
Ethyl lysine,3TBDMS,isomer #3	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	2642.8	Semi standard non polar	33892256
Ethyl lysine,3TBDMS,isomer #3	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	2516.6	Standard non polar	33892256
Ethyl lysine,3TBDMS,isomer #3	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	2400.1	Standard polar	33892256
Ethyl lysine,4TBDMS,isomer #1	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	2906.3	Semi standard non polar	33892256
Ethyl lysine,4TBDMS,isomer #1	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	2727.7	Standard non polar	33892256
Ethyl lysine,4TBDMS,isomer #1	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	2344.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9200000000-4a6892bab704b7f2017c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl lysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl lysine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl lysine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl lysine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl lysine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl lysine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl lysine GC-MS (TBDMS_1_3) - 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 - Ethyl lysine 10V, Positive-QTOF	splash10-0059-1900000000-18518ac8e929a8639fad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl lysine 20V, Positive-QTOF	splash10-001i-9400000000-b39976f3755338f46db1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl lysine 40V, Positive-QTOF	splash10-0a59-9000000000-9d83ced61b6d70f32eee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl lysine 10V, Negative-QTOF	splash10-00di-0900000000-52426c9faf64dff11f47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl lysine 20V, Negative-QTOF	splash10-00di-1900000000-aec92a2dd00f276f221e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl lysine 40V, Negative-QTOF	splash10-0006-9700000000-c0293cd0856ac44547a8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

25933713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76135158

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 Ethyl lysine (HMDB0252051)

MOL for HMDB0252051 (Ethyl lysine)

3D MOL for HMDB0252051 (Ethyl lysine)

3D SDF for HMDB0252051 (Ethyl lysine)

3D-SDF for HMDB0252051 (Ethyl lysine)

PDB for HMDB0252051 (Ethyl lysine)

3D PDB for HMDB0252051 (Ethyl lysine)

SMILES for HMDB0252051 (Ethyl lysine)

INCHI for HMDB0252051 (Ethyl lysine)

Structure for HMDB0252051 (Ethyl lysine)

3D Structure for HMDB0252051 (Ethyl lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra