ChemFOnt: Showing chemical card for [8]-Gingerdiol (CFc000281645)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:14 UTC

Chemfont ID

CFc000281645

Molecule Identification

Common Name

[8]-Gingerdiol

Definition

[8]-gingerdiol is a member of the class of compounds known as fatty alcohol esters. Fatty alcohol esters are ester derivatives of a fatty alcohol. [8]-gingerdiol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [8]-gingerdiol can be found in ginger, which makes [8]-gingerdiol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl acetic acid	Generator

Chemical Formula

C₂₃H₃₆O₆

Average Molecular Weight

408.5283

Monoisotopic Molecular Weight

408.251188884

IUPAC Name

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

Traditional Name

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

CAS Registry Number

863780-91-0

SMILES

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

InChI Identifier

InChI=1S/C23H36O6/c1-5-6-7-8-9-10-20(28-17(2)24)16-21(29-18(3)25)13-11-19-12-14-22(26)23(15-19)27-4/h12,14-15,20-21,26H,5-11,13,16H2,1-4H3

InChI Key

BUACOWOGXVQEBF-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: HMDB0302129)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	5.37	ALOGPS
logP	4.95	ChemAxon
logS	-5.2	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	16	ChemAxon
Refractivity	111.75 m³·mol⁻¹	ChemAxon
Polarizability	47.37 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

HMDB0302129

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001890

KNApSAcK ID

Not Available

Chemspider ID

59696290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156373480

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [8]-Gingerdiol (CFc000281645)

MOL for CFc000281645 ([8]-Gingerdiol)

3D MOL for CFc000281645 ([8]-Gingerdiol)

3D SDF for CFc000281645 ([8]-Gingerdiol)

3D-SDF for CFc000281645 ([8]-Gingerdiol)

PDB for CFc000281645 ([8]-Gingerdiol)

3D PDB for CFc000281645 ([8]-Gingerdiol)

SMILES for CFc000281645 ([8]-Gingerdiol)

INCHI for CFc000281645 ([8]-Gingerdiol)

Structure for CFc000281645 ([8]-Gingerdiol)

3D Structure for CFc000281645 ([8]-Gingerdiol)