ChemFOnt: Showing chemical card for 2,3-Dihydroxy-1-guaiacylpropanone (CFc000332888)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:27 UTC

Chemfont ID

CFc000332888

Molecule Identification

Common Name

2,3-Dihydroxy-1-guaiacylpropanone

Definition

2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone, also known as 2,3,4'-trihydroxy-3'-methoxypropiophenone or C-veratroylglycol, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone can be found in alcoholic beverages, which makes 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4'-Trihydroxy-3'-methoxypropiophenone	HMDB
C-Veratroylglycol	HMDB

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

Traditional Name

2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

CAS Registry Number

168293-10-5

SMILES

COC1=C(O)C=CC(=C1)C(=O)C(O)CO

InChI Identifier

InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3

InChI Key

UTXNRISXYKZJTH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Acyloin
Monocyclic benzene moiety
Benzenoid
Beta-hydroxy ketone
Monosaccharide
Alpha-hydroxy ketone
1,2-diol
Secondary alcohol
Ether
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0041286)

Food

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6 g/L	ALOGPS
logP	0.06	ALOGPS
logP	-0.23	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.64 m³·mol⁻¹	ChemAxon
Polarizability	20.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0041286

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15765124

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3-Dihydroxy-1-guaiacylpropanone (CFc000332888)

MOL for CFc000332888 (2,3-Dihydroxy-1-guaiacylpropanone)

3D MOL for CFc000332888 (2,3-Dihydroxy-1-guaiacylpropanone)

3D SDF for CFc000332888 (2,3-Dihydroxy-1-guaiacylpropanone)

3D-SDF for CFc000332888 (2,3-Dihydroxy-1-guaiacylpropanone)

PDB for CFc000332888 (2,3-Dihydroxy-1-guaiacylpropanone)

3D PDB for CFc000332888 (2,3-Dihydroxy-1-guaiacylpropanone)

SMILES for CFc000332888 (2,3-Dihydroxy-1-guaiacylpropanone)

INCHI for CFc000332888 (2,3-Dihydroxy-1-guaiacylpropanone)

Structure for CFc000332888 (2,3-Dihydroxy-1-guaiacylpropanone)

3D Structure for CFc000332888 (2,3-Dihydroxy-1-guaiacylpropanone)