ChemFOnt: Showing chemical card for N6-Acetyl-5S-hydroxy-L-lysine (CFc000014972)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:57 UTC

Chemfont ID

CFc000014972

Molecule Identification

Common Name

N6-Acetyl-5S-hydroxy-L-lysine

Definition

N6-Acetyl-5S-hydroxy-L-lysine is found in root vegetables. N6-Acetyl-5S-hydroxy-L-lysine is produced by Beta vulgaris (sugar beet).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-5-hydroxy-6-[(1-hydroxyethylidene)amino]hexanoate	Generator

Chemical Formula

C₈H₁₆N₂O₄

Average Molecular Weight

204.2236

Monoisotopic Molecular Weight

204.11100701

IUPAC Name

2-amino-6-acetamido-5-hydroxyhexanoic acid

Traditional Name

2-amino-6-acetamido-5-hydroxyhexanoic acid

CAS Registry Number

95-01-2

SMILES

CC(=O)NCC(O)CCC(N)C(O)=O

InChI Identifier

InChI=1S/C8H16N2O4/c1-5(11)10-4-6(12)2-3-7(9)8(13)14/h6-7,12H,2-4,9H2,1H3,(H,10,11)(H,13,14)

InChI Key

FVTTTYGNCVTXEI-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
Hydroxy fatty acid
Fatty acid
Fatty acyl
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033891)
Cytoplasm (HMDB: HMDB0033891)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033891)

Source

Exogenous

Exogenous (HMDB: HMDB0033891)

Food

Food (HMDB: HMDB0033891)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0033891)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033891)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	56 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.2	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.61 m³·mol⁻¹	ChemAxon
Polarizability	20.86 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

External Links

HMDB ID

HMDB0033891

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012086

KNApSAcK ID

Not Available

Chemspider ID

35013672

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87253536

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N6-Acetyl-5S-hydroxy-L-lysine (CFc000014972)

MOL for CFc000014972 (N6-Acetyl-5S-hydroxy-L-lysine)

3D MOL for CFc000014972 (N6-Acetyl-5S-hydroxy-L-lysine)

3D SDF for CFc000014972 (N6-Acetyl-5S-hydroxy-L-lysine)

3D-SDF for CFc000014972 (N6-Acetyl-5S-hydroxy-L-lysine)

PDB for CFc000014972 (N6-Acetyl-5S-hydroxy-L-lysine)

3D PDB for CFc000014972 (N6-Acetyl-5S-hydroxy-L-lysine)

SMILES for CFc000014972 (N6-Acetyl-5S-hydroxy-L-lysine)

INCHI for CFc000014972 (N6-Acetyl-5S-hydroxy-L-lysine)

Structure for CFc000014972 (N6-Acetyl-5S-hydroxy-L-lysine)

3D Structure for CFc000014972 (N6-Acetyl-5S-hydroxy-L-lysine)