ChemFOnt: Showing chemical card for 2,4,8-Eicosatrienoic acid isobutylamide (CFc000011599)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:24 UTC

Chemfont ID

CFc000011599

Molecule Identification

Common Name

2,4,8-Eicosatrienoic acid isobutylamide

Definition

2,4,8-Eicosatrienoic acid isobutylamide is an alkaloid from Piper officinarum (Javanese long pepper

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,8-Eicosatrienoate isobutylamide	Generator
N-Isobutyl-2,4,8-eicosatrienamide	HMDB
(2Z,4E,8Z)-N-(2-Methylpropyl)icosa-2,4,8-trienimidate	Generator

Chemical Formula

C₂₄H₄₃NO

Average Molecular Weight

361.6043

Monoisotopic Molecular Weight

361.334465003

IUPAC Name

(Z,2Z,4E,8Z)-N-(2-methylpropyl)icosa-2,4,8-trienimidic acid

Traditional Name

(Z,2Z,4E,8Z)-N-(2-methylpropyl)icosa-2,4,8-trienimidic acid

CAS Registry Number

64543-30-2

SMILES

CCCCCCCCCCC\C=C/CC\C=C\C=C/C(/O)=N/CC(C)C

InChI Identifier

InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h14-15,18-21,23H,4-13,16-17,22H2,1-3H3,(H,25,26)/b15-14-,19-18+,21-20-

InChI Key

WBBCNGSATYECFE-LSJCJZQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0030385)

Exogenous

Food

Food (HMDB: HMDB0030385)

Exogenous (HMDB: HMDB0030385)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030385)

Role

Biological role

Energy source (HMDB: HMDB0030385)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030385)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.0e-05 g/L	ALOGPS
logP	8.79	ALOGPS
logP	8.79	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	5.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.59 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	119.8 m³·mol⁻¹	ChemAxon
Polarizability	47.87 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

HMDB0030385

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002236

KNApSAcK ID

Not Available

Chemspider ID

30776831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751008

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,8-Eicosatrienoic acid isobutylamide (CFc000011599)

MOL for CFc000011599 (2,4,8-Eicosatrienoic acid isobutylamide)

3D MOL for CFc000011599 (2,4,8-Eicosatrienoic acid isobutylamide)

3D SDF for CFc000011599 (2,4,8-Eicosatrienoic acid isobutylamide)

3D-SDF for CFc000011599 (2,4,8-Eicosatrienoic acid isobutylamide)

PDB for CFc000011599 (2,4,8-Eicosatrienoic acid isobutylamide)

3D PDB for CFc000011599 (2,4,8-Eicosatrienoic acid isobutylamide)

SMILES for CFc000011599 (2,4,8-Eicosatrienoic acid isobutylamide)

INCHI for CFc000011599 (2,4,8-Eicosatrienoic acid isobutylamide)

Structure for CFc000011599 (2,4,8-Eicosatrienoic acid isobutylamide)

3D Structure for CFc000011599 (2,4,8-Eicosatrienoic acid isobutylamide)