ChemFOnt: Showing chemical card for 2,4,12-Octadecatrienoic acid isobutylamide (CFc000013211)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:31 UTC

Chemfont ID

CFc000013211

Molecule Identification

Common Name

2,4,12-Octadecatrienoic acid isobutylamide

Definition

2,4,12-Octadecatrienoic acid isobutylamide is an alkaloid from Piper retrofractum (Javanese long pepper

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,12-Octadecatrienoate isobutylamide	Generator
N-Isobutyl-2,4,12-octadecatrienamide	HMDB
(2E,4E,12Z)-N-(2-Methylpropyl)octadeca-2,4,12-trienimidate	Generator

Chemical Formula

C₂₂H₃₉NO

Average Molecular Weight

333.5512

Monoisotopic Molecular Weight

333.303164875

IUPAC Name

(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

Traditional Name

(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

CAS Registry Number

151391-69-4

SMILES

CCCCC\C=C/CCCCCC\C=C\C=C\C(=O)NCC(C)C

InChI Identifier

InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+

InChI Key

PCWWIOUZYOPZHT-VBUSEHTESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032033)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032033)

Source

Endogenous

Endogenous (HMDB: HMDB0032033)

Animal

Animal (HMDB: HMDB0032033)

Exogenous

Food

Food (HMDB: HMDB0032033)

Exogenous (HMDB: HMDB0032033)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032033)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032033)

Lipid metabolism pathway (HMDB: HMDB0032033)

Cellular process

Cell signaling (HMDB: HMDB0032033)

Biochemical process

Lipid transport (HMDB: HMDB0032033)

Role

Biological role

Energy source (HMDB: HMDB0032033)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032033)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.4e-05 g/L	ALOGPS
logP	7.37	ALOGPS
logP	7.08	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	16.35	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	110.08 m³·mol⁻¹	ChemAxon
Polarizability	44.88 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

HMDB0032033

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008733

KNApSAcK ID

C00057096

Chemspider ID

22943358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25221579

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,12-Octadecatrienoic acid isobutylamide (CFc000013211)

MOL for CFc000013211 (2,4,12-Octadecatrienoic acid isobutylamide)

3D MOL for CFc000013211 (2,4,12-Octadecatrienoic acid isobutylamide)

3D SDF for CFc000013211 (2,4,12-Octadecatrienoic acid isobutylamide)

3D-SDF for CFc000013211 (2,4,12-Octadecatrienoic acid isobutylamide)

PDB for CFc000013211 (2,4,12-Octadecatrienoic acid isobutylamide)

3D PDB for CFc000013211 (2,4,12-Octadecatrienoic acid isobutylamide)

SMILES for CFc000013211 (2,4,12-Octadecatrienoic acid isobutylamide)

INCHI for CFc000013211 (2,4,12-Octadecatrienoic acid isobutylamide)

Structure for CFc000013211 (2,4,12-Octadecatrienoic acid isobutylamide)

3D Structure for CFc000013211 (2,4,12-Octadecatrienoic acid isobutylamide)