ChemFOnt: Showing chemical card for 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone (CFc000019467)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:10:26 UTC

Chemfont ID

CFc000019467

Molecule Identification

Common Name

3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone

Definition

3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone is produced by Fusarium equiseti.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[4-(5-Amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-[(10E,12E)-octadeca-10,12-dienoyloxy]-4-oxobutan-2-yl]ethanimidate	HMDB

Chemical Formula

C₃₅H₅₂N₂O₆

Average Molecular Weight

596.7972

Monoisotopic Molecular Weight

596.382537406

IUPAC Name

4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (10E,12E)-octadeca-10,12-dienoate

Traditional Name

4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (10E,12E)-octadeca-10,12-dienoate

CAS Registry Number

136536-84-0

SMILES

CCCCC\C=C\C=C\CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O

InChI Identifier

InChI=1S/C35H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h9-12,21-22,27H,5-8,13-20,23-25,36H2,1-4H3,(H,37,38)/b10-9+,12-11+

InChI Key

MCIFNOLGPRTLRK-HULFFUFUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
2,2-dimethyl-1-benzopyran
Butyrophenone
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Fatty acid ester
Benzenoid
Acetamide
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Ketone
Secondary carboxylic acid amide
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038566)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038566)

Source

Endogenous

Endogenous (HMDB: HMDB0038566)

Animal

Animal (HMDB: HMDB0038566)

Exogenous

Food

Food (HMDB: HMDB0038566)

Exogenous (HMDB: HMDB0038566)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038566)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038566)

Lipid metabolism pathway (HMDB: HMDB0038566)

Cellular process

Cell signaling (HMDB: HMDB0038566)

Biochemical process

Lipid transport (HMDB: HMDB0038566)

Role

Biological role

Energy source (HMDB: HMDB0038566)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038566)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0001 g/L	ALOGPS
logP	6.84	ALOGPS
logP	7.63	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.79 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	173.72 m³·mol⁻¹	ChemAxon
Polarizability	72.39 Å³	ChemAxon
Number of Rings	2	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

HMDB0038566

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017953

KNApSAcK ID

C00055094

Chemspider ID

35014604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102145835

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone (CFc000019467)

MOL for CFc000019467 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

3D MOL for CFc000019467 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

3D SDF for CFc000019467 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

3D-SDF for CFc000019467 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

PDB for CFc000019467 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

3D PDB for CFc000019467 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

SMILES for CFc000019467 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

INCHI for CFc000019467 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

Structure for CFc000019467 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

3D Structure for CFc000019467 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)