Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-10-19 16:14:20 UTC

Update Date

2021-09-14 15:44:55 UTC

HMDB ID

HMDB0240689

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N2-Methyl-L-lysine

Description

N2-Methyl-L-lysine, also known as N(a)-methyl-L-lysine, belongs to the class of organic compounds known as l-alpha-amino acids. Lysine methylation displays the highest degree of complexity among known covalent histone modifications, with each site of methylation regulating the association of different effector molecules. The versatility of lysine methylation marks is perhaps best exemplified by modifications implicated in transcriptional regulation as well as being required for double-strand break repair in several organisms. Identification of the numerous biological functions encoded by histone lysine methylation is a major area of research interest. (PMID: 32119527 )

Structure

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

COMPND    HMDB0240689
HETATM    1  C1  UNL     1      -3.399  -1.013  -0.570  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.266  -0.183  -0.783  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.330  -0.271   0.314  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.230   0.672   0.270  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.808   0.633  -0.785  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.956  -0.321  -0.460  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.220   0.575  -0.523  1.00  0.00           C  
HETATM    8  N2  UNL     1       4.380  -0.186  -0.185  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.041  -0.289   1.593  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.342  -1.224   2.217  1.00  0.00           O  
HETATM   11  O2  UNL     1      -2.368   1.021   2.094  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.707  -0.971   0.478  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.165  -2.093  -0.835  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.256  -0.738  -1.227  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.674   0.830  -0.708  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.906  -1.344   0.154  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.396   0.404   1.241  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.553   1.701   0.486  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.129   1.586  -1.142  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.265   0.140  -1.705  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.882  -0.606   0.609  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.036  -1.203  -1.079  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.068   1.368   0.204  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.313   0.982  -1.558  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.477  -0.286   0.847  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.525  -1.046  -0.725  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.215   1.861   1.609  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15
CONECT    3    4    9   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8   25   26
CONECT    9   10   10   11
CONECT   11   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N(alpha)-Methyl-L-lysine	ChEBI
N(a)-Methyl-L-lysine	Generator
N(Α)-methyl-L-lysine	Generator

Chemical Formula

C₇H₁₆N₂O₂

Average Molecular Weight

160.217

Monoisotopic Molecular Weight

160.121177763

IUPAC Name

(2S)-6-amino-2-(methylamino)hexanoic acid

Traditional Name

N(2)-methyl-L-lysine

CAS Registry Number

Not Available

SMILES

CN[C@@H](CCCCN)C(O)=O

InChI Identifier

InChI=1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1

InChI Key

OLYPWXRMOFUVGH-LURJTMIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-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
Carbonyl group
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-methyl-L-alpha-amino acid (CHEBI:21756 )
L-lysine derivative (CHEBI:21756 )

Ontology

Not Available

Urine (PMID: 32119527)

Source

Exogenous

Exogenous (HMDB: HMDB0240689)

Endogenous

Endogenous (HMDB: HMDB0240689)

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	-2.5	ALOGPS
logP	-3	ChemAxon
logS	-0.62	ALOGPS
pKa (Strongest Acidic)	2.36	ChemAxon
pKa (Strongest Basic)	10.72	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	6	ChemAxon
Refractivity	42.58 m³·mol⁻¹	ChemAxon
Polarizability	17.84 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]+	133.915	30932474
DeepCCS	[M-H]-	130.087	30932474
DeepCCS	[M-2H]-	167.216	30932474
DeepCCS	[M+Na]+	142.701	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N2-Methyl-L-lysine	CN[C@@H](CCCCN)C(O)=O	2239.1	Standard polar	33892256
N2-Methyl-L-lysine	CN[C@@H](CCCCN)C(O)=O	1554.7	Standard non polar	33892256
N2-Methyl-L-lysine	CN[C@@H](CCCCN)C(O)=O	1491.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N2-Methyl-L-lysine,1TMS,isomer #1	CN[C@@H](CCCCN)C(=O)O[Si](C)(C)C	1463.3	Semi standard non polar	33892256
N2-Methyl-L-lysine,1TMS,isomer #2	CN[C@@H](CCCCN[Si](C)(C)C)C(=O)O	1641.8	Semi standard non polar	33892256
N2-Methyl-L-lysine,1TMS,isomer #3	CN([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	1623.1	Semi standard non polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #1	CN[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1620.7	Semi standard non polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #1	CN[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1751.2	Standard non polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #1	CN[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1927.5	Standard polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #2	CN([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1642.9	Semi standard non polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #2	CN([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1677.4	Standard non polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #2	CN([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2267.1	Standard polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #3	CN([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1745.6	Semi standard non polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #3	CN([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1759.9	Standard non polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #3	CN([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2075.5	Standard polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #4	CN[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1836.3	Semi standard non polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #4	CN[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1770.0	Standard non polar	33892256
N2-Methyl-L-lysine,2TMS,isomer #4	CN[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2241.7	Standard polar	33892256
N2-Methyl-L-lysine,3TMS,isomer #1	CN([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1743.9	Semi standard non polar	33892256
N2-Methyl-L-lysine,3TMS,isomer #1	CN([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1837.2	Standard non polar	33892256
N2-Methyl-L-lysine,3TMS,isomer #1	CN([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1844.7	Standard polar	33892256
N2-Methyl-L-lysine,3TMS,isomer #2	CN[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1819.3	Semi standard non polar	33892256
N2-Methyl-L-lysine,3TMS,isomer #2	CN[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1848.4	Standard non polar	33892256
N2-Methyl-L-lysine,3TMS,isomer #2	CN[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1880.7	Standard polar	33892256
N2-Methyl-L-lysine,3TMS,isomer #3	CN([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1932.8	Semi standard non polar	33892256
N2-Methyl-L-lysine,3TMS,isomer #3	CN([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1895.0	Standard non polar	33892256
N2-Methyl-L-lysine,3TMS,isomer #3	CN([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2028.1	Standard polar	33892256
N2-Methyl-L-lysine,4TMS,isomer #1	CN([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1974.3	Semi standard non polar	33892256
N2-Methyl-L-lysine,4TMS,isomer #1	CN([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1945.0	Standard non polar	33892256
N2-Methyl-L-lysine,4TMS,isomer #1	CN([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1826.0	Standard polar	33892256
N2-Methyl-L-lysine,1TBDMS,isomer #1	CN[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	1711.7	Semi standard non polar	33892256
N2-Methyl-L-lysine,1TBDMS,isomer #2	CN[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	1892.5	Semi standard non polar	33892256
N2-Methyl-L-lysine,1TBDMS,isomer #3	CN([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	1854.3	Semi standard non polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #1	CN[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2074.8	Semi standard non polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #1	CN[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2108.5	Standard non polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #1	CN[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2128.5	Standard polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #2	CN([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2112.7	Semi standard non polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #2	CN([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2097.6	Standard non polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #2	CN([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2350.6	Standard polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #3	CN([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2247.4	Semi standard non polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #3	CN([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2157.1	Standard non polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #3	CN([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2249.7	Standard polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #4	CN[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2277.6	Semi standard non polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #4	CN[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2130.6	Standard non polar	33892256
N2-Methyl-L-lysine,2TBDMS,isomer #4	CN[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2324.1	Standard polar	33892256
N2-Methyl-L-lysine,3TBDMS,isomer #1	CN([C@@H](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	2459.4	Semi standard non polar	33892256
N2-Methyl-L-lysine,3TBDMS,isomer #1	CN([C@@H](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	2411.9	Standard non polar	33892256
N2-Methyl-L-lysine,3TBDMS,isomer #1	CN([C@@H](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	2223.1	Standard polar	33892256
N2-Methyl-L-lysine,3TBDMS,isomer #2	CN[C@@H](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	2481.4	Semi standard non polar	33892256
N2-Methyl-L-lysine,3TBDMS,isomer #2	CN[C@@H](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	2419.6	Standard non polar	33892256
N2-Methyl-L-lysine,3TBDMS,isomer #2	CN[C@@H](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	2212.6	Standard polar	33892256
N2-Methyl-L-lysine,3TBDMS,isomer #3	CN([C@@H](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	2587.1	Semi standard non polar	33892256
N2-Methyl-L-lysine,3TBDMS,isomer #3	CN([C@@H](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	2467.8	Standard non polar	33892256
N2-Methyl-L-lysine,3TBDMS,isomer #3	CN([C@@H](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	2326.7	Standard polar	33892256
N2-Methyl-L-lysine,4TBDMS,isomer #1	CN([C@@H](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	2845.9	Semi standard non polar	33892256
N2-Methyl-L-lysine,4TBDMS,isomer #1	CN([C@@H](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	2689.2	Standard non polar	33892256
N2-Methyl-L-lysine,4TBDMS,isomer #1	CN([C@@H](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	2290.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Methyl-L-lysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Methyl-L-lysine 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 - N2-Methyl-L-lysine 10V, Positive-QTOF	splash10-02ai-4900000000-2c2c46e0f0bf6601141c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Methyl-L-lysine 20V, Positive-QTOF	splash10-000t-9000000000-d7400caad94741856c86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Methyl-L-lysine 40V, Positive-QTOF	splash10-0ac4-9000000000-91ad0f79bb7e70f42bad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Methyl-L-lysine 10V, Negative-QTOF	splash10-0a4i-0900000000-a6451afa46f81bfd7955	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Methyl-L-lysine 20V, Negative-QTOF	splash10-0a4i-0900000000-dc844ebdd84a6c27642f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Methyl-L-lysine 40V, Negative-QTOF	splash10-0006-9100000000-7c62b47e97318b3702d8	2021-09-22	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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	32119527	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

5374064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7010497

PDB ID

Not Available

ChEBI ID

21756

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

Mamani-Huanca M, Gradillas A, Gil de la Fuente A, Lopez-Gonzalvez A, Barbas C: Unveiling the Fragmentation Mechanisms of Modified Amino Acids as the Key for Their Targeted Identification. Anal Chem. 2020 Apr 7;92(7):4848-4857. doi: 10.1021/acs.analchem.9b04313. Epub 2020 Mar 12. [PubMed:32119527 ]

Showing metabocard for N2-Methyl-L-lysine (HMDB0240689)

MOL for HMDB0240689 (N2-Methyl-L-lysine)

3D MOL for HMDB0240689 (N2-Methyl-L-lysine)

3D SDF for HMDB0240689 (N2-Methyl-L-lysine)

3D-SDF for HMDB0240689 (N2-Methyl-L-lysine)

PDB for HMDB0240689 (N2-Methyl-L-lysine)

3D PDB for HMDB0240689 (N2-Methyl-L-lysine)

SMILES for HMDB0240689 (N2-Methyl-L-lysine)

INCHI for HMDB0240689 (N2-Methyl-L-lysine)

Structure for HMDB0240689 (N2-Methyl-L-lysine)

3D Structure for HMDB0240689 (N2-Methyl-L-lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra