ContaminantDB: alpha-Aspartyl-lysine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 06:42:44 UTC

Update Date

2016-11-09 01:21:23 UTC

Accession Number

CHEM035840

Identification

Common Name

alpha-Aspartyl-lysine

Class

Small Molecule

Description

A dipeptide formed from L-alpha-aspartyl and L-lysine residues.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alpha-Aspartyl-lysine	ChEBI
alpha-Aspartyllysine	ChEBI
DK	ChEBI
L-alpha-Asp-L-lys	ChEBI
L-Asp-L-lys	ChEBI
a-Aspartyl-lysine	Generator
Α-aspartyl-lysine	Generator
a-Aspartyllysine	Generator
Α-aspartyllysine	Generator
L-a-Asp-L-lys	Generator
L-Α-asp-L-lys	Generator
Aspartyllysine	ChEBI
alpha-Asp-lys	HMDB
L-Aspartyl-L-lysine	HMDB
N2-L-a-Aspartyl-L-lysine	HMDB
N2-L-alpha-Aspartyl-L-lysine	HMDB
N-epsilon-(beta-Aspartyl)lysine	MeSH, HMDB
beta-Aspartyl-epsilon-lysine	MeSH, HMDB
Asp-Lys	HMDB, MeSH
Aspartate lysine dipeptide	HMDB
Aspartate-lysine dipeptide	HMDB
Aspartic acid lysine dipeptide	HMDB
Aspartic acid-lysine dipeptide	HMDB
Aspartyl-lysine	HMDB
D-K dipeptide	HMDB
DK dipeptide	HMDB
L-alpha-Aspartyl-L-lysine	HMDB
L-α-Aspartyl-L-lysine	HMDB
N2-Aspartyllysine	HMDB
N2-L-Aspartyl-L-lysine	HMDB
N2-L-alpha-Aspartyllysine	HMDB
N2-L-α-Aspartyl-L-lysine	HMDB
N2-L-α-Aspartyllysine	HMDB
N2-alpha-Aspartyllysine	HMDB
N2-alpha-L-Aspartyl-L-lysine	HMDB
N2-α-Aspartyllysine	HMDB
N2-α-L-Aspartyl-L-lysine	HMDB
alpha-Asp-Lys	HMDB
alpha-L-Asp-L-Lys	HMDB
alpha-L-Aspartyl-L-lysine	HMDB
α-Asp-Lys	HMDB
α-L-Asp-L-Lys	HMDB
α-L-Aspartyl-L-lysine	HMDB

Chemical Formula

C₁₀H₁₉N₃O₅

Average Molecular Mass

261.275 g/mol

Monoisotopic Mass

261.132 g/mol

CAS Registry Number

5891-51-0

IUPAC Name

(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanoic acid

Traditional Name

L-aspartyl-l-lysine

SMILES

NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1

InChI Key

OAMLVOVXNKILLQ-BQBZGAKWSA-N

Chemical Taxonomy

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
Aspartic acid or derivatives
N-acyl-l-alpha-amino acid
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
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Amine
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73829 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.1 g/L	ALOGPS
logP	-4	ALOGPS
logP	-6.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	61.14 m³·mol⁻¹	ChemAxon
Polarizability	26.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9110000000-8b8dc801768525722b39	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01wf-9402000000-1a72823f609599ad4cfd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-0290000000-027830a818aa8ff300da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9200000000-91c7e057bfbe733a021e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9000000000-e1623e77ca7b3888ddce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002g-1290000000-2dec0edff4c986109982	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9750000000-91f545265e3caa58f1cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-da0ac6e5b33e2e45c27e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0290000000-5685db7f9c81e4950e45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0295-1960000000-2a3bcd0c8b05bda15140	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-8900000000-52194486dfd805dfcd05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-b1ac2aa01050399fdeb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2920000000-9ef037efadfdb8fa2c84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-57aff7f2ce790f6800ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0390000000-2a23f7f9e14b26c56a52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-7940000000-b5a58a78f3b1ba72a5fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-9300000000-87559a28c6b8de194e95	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0004987

FooDB ID

FDB023571

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4932421

ChEBI ID

73829

PubChem Compound ID

6427003

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Bryant, P. M.; Moore, R. H.; Pimlott, P. J.; Young, G. T. Amino acids and peptides. XIV. Further studies on the synthesis of aspartylpeptides. Journal of the Chemical Society (1959), 3868-73.

2. Yasumoto K, Suzuki F: Aspartyl- and glutamyl-lysine crosslinks formation and their nutritional availability. J Nutr Sci Vitaminol (Tokyo). 1990;36 Suppl 1:S71-7.

3. Shiraga T, Miyamoto K, Tanaka H, Yamamoto H, Taketani Y, Morita K, Tamai I, Tsuji A, Takeda E: Cellular and molecular mechanisms of dietary regulation on rat intestinal H+/Peptide transporter PepT1. Gastroenterology. 1999 Feb;116(2):354-62.

4. Brandsch M, Brandsch C, Prasad PD, Ganapathy V, Hopfer U, Leibach FH: Identification of a renal cell line that constitutively expresses the kidney-specific high-affinity H+/peptide cotransporter. FASEB J. 1995 Nov;9(14):1489-96.

alpha-Aspartyl-lysine (CHEM035840)

Structure for CHEM035840: alpha-Aspartyl-lysine