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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-11-30 15:52:19 UTC

Update Date

2023-02-21 17:17:58 UTC

HMDB ID

HMDB0013287

Secondary Accession Numbers

HMDB13287

Metabolite Identification

Common Name

Ne,Ne dimethyllysine

Description

Ne,Ne dimethyllysine 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 Ne,Ne dimethyllysine.

Structure

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

HMDB0013287
     RDKit          3D
Ne,Ne dimethyllysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.7283   -1.2921   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.0982   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.6778   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    0.8227    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    0.3518    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.5447   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.0125    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.0866   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.6389   -1.7082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -0.4148    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -1.3197   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    0.1224    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -1.2941    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.8687   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -1.7050   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.5461   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -0.1340   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.9080    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    0.6926    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.9009    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.9613    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -0.6911    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.5966   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -0.0676   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.0082    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.6712    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    1.1601   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -0.1674   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -1.6367   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.0846    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HMDB0013287
     RDKit          3D
Ne,Ne dimethyllysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.7283   -1.2921   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.0982   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.6778   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    0.8227    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    0.3518    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.5447   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.0125    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.0866   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.6389   -1.7082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -0.4148    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -1.3197   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    0.1224    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -1.2941    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.8687   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -1.7050   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.5461   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -0.1340   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.9080    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    0.6926    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.9009    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.9613    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -0.6911    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.5966   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -0.0676   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.0082    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.6712    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    1.1601   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -0.1674   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -1.6367   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.0846    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  N   UNK     0      12.357 -19.426   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.897 -19.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.667 -20.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.207 -20.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.977 -22.094   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.587 -18.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.587 -20.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.517 -22.094   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      19.287 -23.427   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      19.287 -20.760   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.827 -20.760   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      18.517 -19.426   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0013287
HETATM    1  C1  UNL     1      -2.728  -1.292  -0.195  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.484   0.098  -0.531  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.809   0.678  -0.821  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.967   0.823   0.628  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.599   0.352   0.989  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.411   0.545  -0.128  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.705   0.013   0.435  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.875   0.087  -0.480  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.717  -0.639  -1.708  1.00  0.00           N  
HETATM   10  C8  UNL     1       4.042  -0.415   0.267  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.740  -1.320  -0.215  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.350   0.122   1.493  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.416  -1.294   0.679  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.816  -1.869  -0.035  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.336  -1.705  -1.048  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.734   1.546  -1.477  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.417  -0.134  -1.266  1.00  0.00           H  
HETATM   18  H6  UNL     1      -4.247   0.908   0.171  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.689   0.693   1.458  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.951   1.901   0.371  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.263   0.961   1.875  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.539  -0.691   1.295  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.462   1.597  -0.410  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.081  -0.068  -1.009  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.539  -1.008   0.802  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.939   0.671   1.320  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.062   1.160  -0.733  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.346  -0.167  -2.424  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.980  -1.637  -1.611  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.748   0.085   2.308  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   10   27
CONECT    9   28   29
CONECT   10   11   11   12
CONECT   12   30
END

HMDB0013287
     RDKit          3D
Ne,Ne dimethyllysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.7283   -1.2921   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.0982   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.6778   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    0.8227    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    0.3518    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.5447   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.0125    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.0866   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.6389   -1.7082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -0.4148    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -1.3197   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    0.1224    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -1.2941    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.8687   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -1.7050   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.5461   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -0.1340   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.9080    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    0.6926    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.9009    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.9613    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -0.6911    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.5966   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -0.0676   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.0082    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.6712    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    1.1601   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -0.1674   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -1.6367   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.0846    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 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

Value	Source
epsilon N-Dimethyllysine	HMDB
N epsilon,N epsilon Dimethyllysine	HMDB
N epsilon,N epsilon-Dimethyl-lysine	HMDB
N(6),N(6)-Dimethyllysine	HMDB
N,N-Dimethyl lysine	MeSH, HMDB
2-Amino-6-(dimethylamino)hexanoate	Generator

Chemical Formula

C₈H₁₈N₂O₂

Average Molecular Weight

174.2407

Monoisotopic Molecular Weight

174.13682783

IUPAC Name

2-amino-6-(dimethylamino)hexanoic acid

Traditional Name

N-dimethyl-lysine

CAS Registry Number

Not Available

SMILES

CN(C)CCCCC(N)C(O)=O

InChI Identifier

InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)

InChI Key

XXEWFEBMSGLYBY-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 acyl
Fatty acid
Tertiary amine
Tertiary aliphatic amine
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013287)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	170 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.7	ChemAxon
logS	-0.01	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	9.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	47.88 m³·mol⁻¹	ChemAxon
Polarizability	20.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.257	31661259
DarkChem	[M-H]-	137.839	31661259
DeepCCS	[M+H]+	138.4	30932474
DeepCCS	[M-H]-	134.998	30932474
DeepCCS	[M-2H]-	172.11	30932474
DeepCCS	[M+Na]+	147.313	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.5	32859911
AllCCS	[M+NH4]+	145.8	32859911
AllCCS	[M+Na]+	146.8	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	142.8	32859911
AllCCS	[M+HCOO]-	144.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ne,Ne dimethyllysine	CN(C)CCCCC(N)C(O)=O	2157.4	Standard polar	33892256
Ne,Ne dimethyllysine	CN(C)CCCCC(N)C(O)=O	1497.1	Standard non polar	33892256
Ne,Ne dimethyllysine	CN(C)CCCCC(N)C(O)=O	1483.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ne,Ne dimethyllysine,1TMS,isomer #1	CN(C)CCCCC(N)C(=O)O[Si](C)(C)C	1497.5	Semi standard non polar	33892256
Ne,Ne dimethyllysine,1TMS,isomer #2	CN(C)CCCCC(N[Si](C)(C)C)C(=O)O	1604.0	Semi standard non polar	33892256
Ne,Ne dimethyllysine,2TMS,isomer #1	CN(C)CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1607.6	Semi standard non polar	33892256
Ne,Ne dimethyllysine,2TMS,isomer #1	CN(C)CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1607.9	Standard non polar	33892256
Ne,Ne dimethyllysine,2TMS,isomer #1	CN(C)CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1819.5	Standard polar	33892256
Ne,Ne dimethyllysine,2TMS,isomer #2	CN(C)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1801.6	Semi standard non polar	33892256
Ne,Ne dimethyllysine,2TMS,isomer #2	CN(C)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1645.4	Standard non polar	33892256
Ne,Ne dimethyllysine,2TMS,isomer #2	CN(C)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2008.4	Standard polar	33892256
Ne,Ne dimethyllysine,3TMS,isomer #1	CN(C)CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1845.4	Semi standard non polar	33892256
Ne,Ne dimethyllysine,3TMS,isomer #1	CN(C)CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1732.6	Standard non polar	33892256
Ne,Ne dimethyllysine,3TMS,isomer #1	CN(C)CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1770.7	Standard polar	33892256
Ne,Ne dimethyllysine,1TBDMS,isomer #1	CN(C)CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	1731.2	Semi standard non polar	33892256
Ne,Ne dimethyllysine,1TBDMS,isomer #2	CN(C)CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O	1834.1	Semi standard non polar	33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #1	CN(C)CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2057.4	Semi standard non polar	33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #1	CN(C)CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2015.5	Standard non polar	33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #1	CN(C)CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2066.2	Standard polar	33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #2	CN(C)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2202.2	Semi standard non polar	33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #2	CN(C)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2067.5	Standard non polar	33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #2	CN(C)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2172.7	Standard polar	33892256
Ne,Ne dimethyllysine,3TBDMS,isomer #1	CN(C)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	2467.9	Semi standard non polar	33892256
Ne,Ne dimethyllysine,3TBDMS,isomer #1	CN(C)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	2312.9	Standard non polar	33892256
Ne,Ne dimethyllysine,3TBDMS,isomer #1	CN(C)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	2138.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ne,Ne dimethyllysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-9100000000-1eabf04ba3e811a2e88c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ne,Ne dimethyllysine GC-MS (1 TMS) - 70eV, Positive	splash10-05i0-9200000000-7a80ef25797ef0f78caa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ne,Ne dimethyllysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 10V, Positive-QTOF	splash10-004i-0900000000-9c1f1f43444748947094	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 20V, Positive-QTOF	splash10-004i-2900000000-f3b1b02f91352c7d19a2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 40V, Positive-QTOF	splash10-0kgx-9200000000-1c21f64c7ad8dd0b8904	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 10V, Negative-QTOF	splash10-00di-0900000000-8cffce70902e1e3f931c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 20V, Negative-QTOF	splash10-05fr-1900000000-c2f71ab0e3a715c0bd49	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 40V, Negative-QTOF	splash10-00ec-9300000000-742644451b8098d05e23	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 10V, Negative-QTOF	splash10-00di-0900000000-6d752cc19fe93aa0b6ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 20V, Negative-QTOF	splash10-00di-0900000000-3fbd7f0a01608d0fd915	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 40V, Negative-QTOF	splash10-0006-9000000000-f41c946c80b8fe890391	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 10V, Positive-QTOF	splash10-004i-0900000000-7ab83a601c34cb386ad3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 20V, Positive-QTOF	splash10-001i-9300000000-d8753de8709e5bcdb4eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 40V, Positive-QTOF	splash10-0ac9-9000000000-58ee9abd9b7e4693ce40	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB029364

KNApSAcK ID

Not Available

Chemspider ID

3676766

KEGG Compound ID

C05545

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4478779

PDB ID

Not Available

ChEBI ID

172425

Food Biomarker Ontology

Not Available

VMH ID

NDMELYS

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Ne,Ne dimethyllysine (HMDB0013287)

MOL for HMDB0013287 (Ne,Ne dimethyllysine)

3D MOL for HMDB0013287 (Ne,Ne dimethyllysine)

3D SDF for HMDB0013287 (Ne,Ne dimethyllysine)

3D-SDF for HMDB0013287 (Ne,Ne dimethyllysine)

PDB for HMDB0013287 (Ne,Ne dimethyllysine)

3D PDB for HMDB0013287 (Ne,Ne dimethyllysine)

SMILES for HMDB0013287 (Ne,Ne dimethyllysine)

INCHI for HMDB0013287 (Ne,Ne dimethyllysine)

Structure for HMDB0013287 (Ne,Ne dimethyllysine)

3D Structure for HMDB0013287 (Ne,Ne dimethyllysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra