ChemFOnt: Showing chemical card for Methyl-[12]-gingerol (CFc000282627)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:09 UTC

Chemfont ID

CFc000282627

Molecule Identification

Common Name

Methyl-[12]-gingerol

Definition

Methyl-[12]-gingerol is a member of the class of compounds known as dimethoxybenzenes. Dimethoxybenzenes are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Methyl-[12]-gingerol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl-[12]-gingerol can be found in ginger, which makes methyl-[12]-gingerol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀O₄

Average Molecular Weight

392.572

Monoisotopic Molecular Weight

392.292659768

IUPAC Name

1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one

Traditional Name

1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one

CAS Registry Number

None

SMILES

CCCCCCCCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21,25H,4-14,16,19H2,1-3H3

InChI Key

JQRRCYHOIQUQPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Fatty alcohol
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Beta-hydroxy ketone
Fatty acyl
Ketone
Secondary alcohol
Ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303111)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00031 g/L	ALOGPS
logP	6.66	ALOGPS
logP	6.43	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	115.2 m³·mol⁻¹	ChemAxon
Polarizability	48.7 Å³	ChemAxon
Number of Rings	1	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

HMDB0303111

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007810

KNApSAcK ID

Not Available

Chemspider ID

59696448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Methyl-[12]-gingerol (CFc000282627)

MOL for CFc000282627 (Methyl-[12]-gingerol)

3D MOL for CFc000282627 (Methyl-[12]-gingerol)

3D SDF for CFc000282627 (Methyl-[12]-gingerol)

3D-SDF for CFc000282627 (Methyl-[12]-gingerol)

PDB for CFc000282627 (Methyl-[12]-gingerol)

3D PDB for CFc000282627 (Methyl-[12]-gingerol)

SMILES for CFc000282627 (Methyl-[12]-gingerol)

INCHI for CFc000282627 (Methyl-[12]-gingerol)

Structure for CFc000282627 (Methyl-[12]-gingerol)

3D Structure for CFc000282627 (Methyl-[12]-gingerol)