ChemFOnt: Showing chemical card for Gingediacetate (CFc000334895)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:27:05 UTC

Chemfont ID

CFc000334895

Molecule Identification

Common Name

Gingediacetate

Definition

[6]-gingerdiol 3,5-diacetate is a member of the class of compounds known as fatty alcohol esters. Fatty alcohol esters are ester derivatives of a fatty alcohol. [6]-gingerdiol 3,5-diacetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [6]-gingerdiol 3,5-diacetate can be found in ginger and herbs and spices, which makes [6]-gingerdiol 3,5-diacetate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[6]-Gingerdiol 3,5-diacetic acid	Generator
3-(Acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetic acid	HMDB

Chemical Formula

C₂₁H₃₂O₆

Average Molecular Weight

380.4752

Monoisotopic Molecular Weight

380.219888756

IUPAC Name

3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetate

Traditional Name

3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetate

CAS Registry Number

143615-75-2

SMILES

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

InChI Identifier

InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3

InChI Key

PXBFKEHWQRAQQD-UHFFFAOYSA-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
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0040568)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.51	ALOGPS
logP	4.06	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	102.55 m³·mol⁻¹	ChemAxon
Polarizability	42.42 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

HMDB0040568

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020346

KNApSAcK ID

Not Available

Chemspider ID

4476431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317587

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Gingediacetate (CFc000334895)

MOL for CFc000334895 (Gingediacetate)

3D MOL for CFc000334895 (Gingediacetate)

3D SDF for CFc000334895 (Gingediacetate)

3D-SDF for CFc000334895 (Gingediacetate)

PDB for CFc000334895 (Gingediacetate)

3D PDB for CFc000334895 (Gingediacetate)

SMILES for CFc000334895 (Gingediacetate)

INCHI for CFc000334895 (Gingediacetate)

Structure for CFc000334895 (Gingediacetate)

3D Structure for CFc000334895 (Gingediacetate)