Showing Compound Leucyl-Lysine (FDB111961)

Record Information

Version

1.0

Creation date

2020-04-06 11:56:22 UTC

Update date

2020-04-06 23:43:22 UTC

Primary ID

FDB111961

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Leucyl-Lysine

Description

Leucyl-Lysine, also known as L-K dipeptide or L-leucyl-L-lysine, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Leucyl-Lysine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make leucyl-lysine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Leucyl-Lysine.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
6-Amino-2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]hexanoate	HMDB
L-K Dipeptide	HMDB
L-Leucyl-L-lysine	HMDB
L-Leucyl-lysine	HMDB
Leu-lys	HMDB
Leucine lysine dipeptide	HMDB
Leucine-lysine dipeptide	HMDB
Leucyl-lysine	MeSH
Leucyllysine	HMDB
LK Dipeptide	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.22 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	68.78 m³·mol⁻¹	ChemAxon
Polarizability	29.29 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

Chemical Formula

C12H25N3O3

IUPAC name

6-amino-2-(2-amino-4-methylpentanamido)hexanoic acid

InChI Identifier

InChI=1S/C12H25N3O3/c1-8(2)7-9(14)11(16)15-10(12(17)18)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)

InChI Key

OTXBNHIUIHNGAO-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CC(N)C(=O)NC(CCCCN)C(O)=O

Average Molecular Weight

259.3452

Monoisotopic Molecular Weight

259.189591681

Classification

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Primary aliphatic amine
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Primary amine
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Leucyl-Lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-9210000000-c78aefbdc2545e291713	Spectrum
Predicted GC-MS	Leucyl-Lysine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fkl-9310000000-627fc1f13bf4c4744d64	Spectrum
Predicted GC-MS	Leucyl-Lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Leucyl-Lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-2290000000-e3683bacbadc91073c22	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ks-9530000000-23c5630301c0ee6752d5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9000000000-37396d83149d5cb504fb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-cb78ebb3f0dfb6d51a1a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08i4-1960000000-684e3ca8ec96b371d6ff	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r2-7900000000-a23c185c89c9636e636e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2190000000-e98442d0e7f5687e3638	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9520000000-d09d52390634b8ee74fa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-c11f1e1b7a9aa2602bf4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-1127cc122a1e8d0ff21d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1910000000-8d39ce9e64b534d17caa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-eeb69350a41dc70d8ba2	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Leucyl-Lysine (FDB111961)

Structure for FDB111961 (Leucyl-Lysine)