ChemFOnt: Showing chemical card for Ipomoeamarone (CFc000281371)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:41 UTC

Chemfont ID

CFc000281371

Molecule Identification

Common Name

Ipomoeamarone

Definition

Ipomoeamarone, also known as ipomeamarone, (2r-cis)-isomer or ngaione, is a member of the class of compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Ipomoeamarone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Ipomoeamarone can be found in sweet potato, which makes ipomoeamarone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ipomeamarone, (2R-cis)-isomer	MeSH
Ipomeamarone, (2S-cis)-isomer	MeSH
Ipomeamarone, (2S-trans)-isomer	MeSH
Ngaione	MeSH

Chemical Formula

C₁₅H₂₂O₃

Average Molecular Weight

250.338

Monoisotopic Molecular Weight

250.156894568

IUPAC Name

1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one

Traditional Name

1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one

CAS Registry Number

494-23-5

SMILES

CC(C)CC(=O)CC1(C)CCC(O1)C1=COC=C1

InChI Identifier

InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3

InChI Key

WOFDWNOSFDVCDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Tetrahydrofuran
Furan
Ketone
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301855)

Food

Vegetable

Tuber

Sweet potato (FooDB: FOOD00092)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	3.39	ALOGPS
logP	3.27	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.77 m³·mol⁻¹	ChemAxon
Polarizability	28.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0301855

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001524

KNApSAcK ID

C00011492

Chemspider ID

90260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99899

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ipomoeamarone (CFc000281371)

MOL for CFc000281371 (Ipomoeamarone)

3D MOL for CFc000281371 (Ipomoeamarone)

3D SDF for CFc000281371 (Ipomoeamarone)

3D-SDF for CFc000281371 (Ipomoeamarone)

PDB for CFc000281371 (Ipomoeamarone)

3D PDB for CFc000281371 (Ipomoeamarone)

SMILES for CFc000281371 (Ipomoeamarone)

INCHI for CFc000281371 (Ipomoeamarone)

Structure for CFc000281371 (Ipomoeamarone)

3D Structure for CFc000281371 (Ipomoeamarone)