ChemFOnt: Showing chemical card for Acetoxy-[10]-gingerol (CFc000281649)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:15 UTC

Chemfont ID

CFc000281649

Molecule Identification

Common Name

Acetoxy-[10]-gingerol

Definition

Acetoxy-[10]-gingerol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Acetoxy-[10]-gingerol can be found in ginger, which makes acetoxy-[10]-gingerol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5S)-1-(3-Methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetic acid	Generator

Chemical Formula

C₂₄H₃₈O₄

Average Molecular Weight

390.5561

Monoisotopic Molecular Weight

390.277009704

IUPAC Name

(5S)-1-(3-methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetate

Traditional Name

(5S)-1-(3-methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetate

CAS Registry Number

748159-32-2

SMILES

CCCCCCCCC[C@@H](CC(=O)CCC1=CC(OC)=C(C)C=C1)OC(C)=O

InChI Identifier

InChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-12-23(28-20(3)25)18-22(26)16-15-21-14-13-19(2)24(17-21)27-4/h13-14,17,23H,5-12,15-16,18H2,1-4H3/t23-/m0/s1

InChI Key

KRNPXTSKQYTSGR-QHCPKHFHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302133)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.4e-05 g/L	ALOGPS
logP	6.21	ALOGPS
logP	6.65	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	18.63	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	113.72 m³·mol⁻¹	ChemAxon
Polarizability	47.38 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

HMDB0302133

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001894

KNApSAcK ID

Not Available

Chemspider ID

59696291

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 Acetoxy-[10]-gingerol (CFc000281649)

MOL for CFc000281649 (Acetoxy-[10]-gingerol)

3D MOL for CFc000281649 (Acetoxy-[10]-gingerol)

3D SDF for CFc000281649 (Acetoxy-[10]-gingerol)

3D-SDF for CFc000281649 (Acetoxy-[10]-gingerol)

PDB for CFc000281649 (Acetoxy-[10]-gingerol)

3D PDB for CFc000281649 (Acetoxy-[10]-gingerol)

SMILES for CFc000281649 (Acetoxy-[10]-gingerol)

INCHI for CFc000281649 (Acetoxy-[10]-gingerol)

Structure for CFc000281649 (Acetoxy-[10]-gingerol)

3D Structure for CFc000281649 (Acetoxy-[10]-gingerol)