ChemFOnt: Showing chemical card for 3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone (CFc000019468)

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

CFc000019468

Molecule Identification

Common Name

3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone

Definition

3'-N-Acetyl-4'-O-(9-octadecenoyl)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-[(9E)-octadec-9-enoyloxy]-4-oxobutan-2-yl]ethanimidate	HMDB

Chemical Formula

C₃₅H₅₄N₂O₆

Average Molecular Weight

598.8131

Monoisotopic Molecular Weight

598.39818747

IUPAC Name

4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (9E)-octadec-9-enoate

Traditional Name

4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (9E)-octadec-9-enoate

CAS Registry Number

136844-71-8

SMILES

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

InChI Identifier

InChI=1S/C35H54N2O6/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/h12-13,21-22,27H,5-11,14-20,23-25,36H2,1-4H3,(H,37,38)/b13-12+

InChI Key

WJXUBXRBIJRVSJ-OUKQBFOZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038567)
Cell membrane (HMDB: HMDB0038567)

Source

Exogenous

Exogenous (HMDB: HMDB0038567)

Food

Food (HMDB: HMDB0038567)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038567)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.7e-05 g/L	ALOGPS
logP	7.39	ALOGPS
logP	7.99	ChemAxon
logS	-6.9	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	22	ChemAxon
Refractivity	172.6 m³·mol⁻¹	ChemAxon
Polarizability	72.95 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

HMDB0038567

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017954

KNApSAcK ID

C00055097

Chemspider ID

35014605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102146306

PDB ID

Not Available

ChEBI ID

172767

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone (CFc000019468)

MOL for CFc000019468 (3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone)

3D MOL for CFc000019468 (3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone)

3D SDF for CFc000019468 (3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone)

3D-SDF for CFc000019468 (3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone)

PDB for CFc000019468 (3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone)

3D PDB for CFc000019468 (3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone)

SMILES for CFc000019468 (3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone)

INCHI for CFc000019468 (3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone)

Structure for CFc000019468 (3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone)

3D Structure for CFc000019468 (3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone)