ChemFOnt: Showing chemical card for Eutypine (CFc000281350)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:39 UTC

Chemfont ID

CFc000281350

Molecule Identification

Common Name

Eutypine

Definition

Eutypine is a member of the class of compounds known as hydroxybenzaldehydes. Hydroxybenzaldehydes are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Eutypine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Eutypine can be found in common grape, which makes eutypine a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde	Kegg

Chemical Formula

C₁₂H₁₀O₂

Average Molecular Weight

186.2066

Monoisotopic Molecular Weight

186.068079564

IUPAC Name

4-hydroxy-3-(3-methylbut-3-en-1-yn-1-yl)benzaldehyde

Traditional Name

eutypine

CAS Registry Number

121007-17-8

SMILES

CC(=C)C#CC1=CC(C=O)=CC=C1O

InChI Identifier

InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3

InChI Key

SFCYVTIQMNZUCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzaldehydes (CHEBI:28756 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301834)

Food

Fruit

Berry

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	2.43	ALOGPS
logP	2.75	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.79	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.22 m³·mol⁻¹	ChemAxon
Polarizability	20.27 Å³	ChemAxon
Number of Rings	1	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

HMDB0301834

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129326

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Eutypine (CFc000281350)

MOL for CFc000281350 (Eutypine)

3D MOL for CFc000281350 (Eutypine)

3D SDF for CFc000281350 (Eutypine)

3D-SDF for CFc000281350 (Eutypine)

PDB for CFc000281350 (Eutypine)

3D PDB for CFc000281350 (Eutypine)

SMILES for CFc000281350 (Eutypine)

INCHI for CFc000281350 (Eutypine)

Structure for CFc000281350 (Eutypine)

3D Structure for CFc000281350 (Eutypine)