ChemFOnt: Showing chemical card for 2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid (CFc000234882)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:07 UTC

Chemfont ID

CFc000234882

Molecule Identification

Common Name

2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid

Definition

2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid 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. Based on a literature review a significant number of articles have been published on 2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(20-Hydroxyicosa-5,14-dienoylamino)acetate	Generator

Chemical Formula

C₂₂H₃₉NO₄

Average Molecular Weight

381.557

Monoisotopic Molecular Weight

381.28790874

IUPAC Name

2-(20-hydroxyicosa-5,14-dienamido)acetic acid

Traditional Name

(20-hydroxyicosa-5,14-dienamido)acetic acid

CAS Registry Number

Not Available

SMILES

OCCCCCC=CCCCCCCCC=CCCCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C22H39NO4/c24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(25)23-20-22(26)27/h7,9-10,12,24H,1-6,8,11,13-20H2,(H,23,25)(H,26,27)

InChI Key

YMORNHKJBUFZDD-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
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0005 g/L	ALOGPS
logP	5.85	ALOGPS
logP	4.77	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	112.45 m³·mol⁻¹	ChemAxon
Polarizability	47.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0255357

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

91044940

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid (CFc000234882)

MOL for CFc000234882 (2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid)

3D MOL for CFc000234882 (2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid)

3D SDF for CFc000234882 (2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid)

3D-SDF for CFc000234882 (2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid)

PDB for CFc000234882 (2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid)

3D PDB for CFc000234882 (2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid)

SMILES for CFc000234882 (2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid)

INCHI for CFc000234882 (2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid)

Structure for CFc000234882 (2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid)

3D Structure for CFc000234882 (2-(20-Hydroxyicosa-5,14-dienoylamino)acetic acid)