ChemFOnt: Showing chemical card for N-hexacosanoylglycine (CFc000043090)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:58 UTC

Chemfont ID

CFc000043090

Molecule Identification

Common Name

N-hexacosanoylglycine

Definition

N-hexacosanoylglycine is also known as 2-Hexacosanamidoacetic acid or N-Cerotoylglycine. N-hexacosanoylglycine is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hexacosanamidoacetic acid	ChEBI
Hexacosanamidoacetic acid	ChEBI
Hexacosanoylglycine	ChEBI
N-Cerotoylglycine	ChEBI
2-Hexacosanamidoacetate	Generator
Hexacosanamidoacetate	Generator

Chemical Formula

C₂₈H₅₅NO₃

Average Molecular Weight

453.752

Monoisotopic Molecular Weight

453.418194635

IUPAC Name

2-[(1-hydroxyhexacosylidene)amino]acetic acid

Traditional Name

[(1-hydroxyhexacosylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=NCC(O)=O

InChI Identifier

InChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)29-26-28(31)32/h2-26H2,1H3,(H,29,30)(H,31,32)

InChI Key

YIUHXZHKDQGNOC-UHFFFAOYSA-N

Chemical Taxonomy

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
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062678)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	9.48	ALOGPS
logP	10.42	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	2.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	136.42 m³·mol⁻¹	ChemAxon
Polarizability	61.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062678

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91828268

PDB ID

Not Available

ChEBI ID

87768

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-hexacosanoylglycine (CFc000043090)

MOL for CFc000043090 (N-hexacosanoylglycine)

3D MOL for CFc000043090 (N-hexacosanoylglycine)

3D SDF for CFc000043090 (N-hexacosanoylglycine)

3D-SDF for CFc000043090 (N-hexacosanoylglycine)

PDB for CFc000043090 (N-hexacosanoylglycine)

3D PDB for CFc000043090 (N-hexacosanoylglycine)

SMILES for CFc000043090 (N-hexacosanoylglycine)

INCHI for CFc000043090 (N-hexacosanoylglycine)

Structure for CFc000043090 (N-hexacosanoylglycine)

3D Structure for CFc000043090 (N-hexacosanoylglycine)