Showing Compound N-Alpha-acetyllysine (FDB022051)

Record Information

Version

1.0

Creation date

2011-09-21 00:07:39 UTC

Update date

2019-11-26 03:21:01 UTC

Primary ID

FDB022051

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Alpha-acetyllysine

Description

N-Alpha-acetyllysine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Alpha-acetyllysine is a very strong basic compound (based on its pKa). N-Alpha-acetyllysine has been detected, but not quantified in, milk (cow). This could make N-Alpha-acetyllysine a potential biomarker for the consumption of these foods.

CAS Number

1946-82-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
6-Amino-2-[(1-hydroxyethylidene)amino]hexanoate	Generator
6-amino-L-2-Acetamidohexanoate	HMDB
6-amino-l-2-acetamidohexanoate	hmdb
6-amino-L-2-Acetamidohexanoic acid	HMDB
6-amino-l-2-acetamidohexanoic acid	hmdb
Acetyllysine	HMDB
N-a-Acetyl-L-lysine	HMDB
N-a-Acetyllysine	Generator
N-Acetyl poly-L-lysine	HMDB, MeSH
N-Acetyl polylysine	MeSH, HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.54 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	47.25 m³·mol⁻¹	ChemAxon
Polarizability	19.84 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

Chemical Formula

C8H16N2O3

IUPAC name

6-amino-2-acetamidohexanoic acid

InChI Identifier

InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)

InChI Key

VEYYWZRYIYDQJM-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

188.2242

Monoisotopic Molecular Weight

188.116092388

Classification

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
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	N-Alpha-acetyllysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-9200000000-915995956ed19ca0bb98	Spectrum
Predicted GC-MS	N-Alpha-acetyllysine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ec-9110000000-9a7ae7d6675e674ad221	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-003i-1900000000-1bb977fd5835c87c7d01	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9200000000-08d9b5954a220181ea5f	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9000000000-9404d66c59d266164c23	2012-07-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ds-0900000000-2e7fde76a7bd939bfdb2	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fft-3900000000-c740fe92a8e2dcb11df7	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-005d-9400000000-9607c674f48bba485bb9	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-720389c61692084e2c76	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002n-3900000000-bf0f2e66becfb16fb54b	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-d935fc1601571a728338	2016-09-12	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.08 MHz, D₂O, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

External Links

ChemSpider ID

167134

ChEMBL ID

Not Available

KEGG Compound ID

C12989

Pubchem Compound ID

192590

Pubchem Substance ID

Not Available

ChEBI ID

35704

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00446

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

Acetyllysine

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

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound N-Alpha-acetyllysine (FDB022051)

Structure for FDB022051 (N-Alpha-acetyllysine)