ChemFOnt: Showing chemical card for Methyl-[12]-gingerdiol (CFc000282626)

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

CFc000282626

Molecule Identification

Common Name

Methyl-[12]-gingerdiol

Definition

Methyl-[12]-gingerdiol is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Methyl-[12]-gingerdiol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Methyl-[12]-gingerdiol can be found in ginger, which makes methyl-[12]-gingerdiol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₄₂O₄

Average Molecular Weight

394.5879

Monoisotopic Molecular Weight

394.308309832

IUPAC Name

1-(3,4-dimethoxyphenyl)hexadecane-3,5-diol

Traditional Name

1-(3,4-dimethoxyphenyl)hexadecane-3,5-diol

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C24H42O4/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/h15,17-18,21-22,25-26H,4-14,16,19H2,1-3H3

InChI Key

JPTWXRLYILAXIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303110)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00088 g/L	ALOGPS
logP	6.4	ALOGPS
logP	5.99	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	116.34 m³·mol⁻¹	ChemAxon
Polarizability	49.72 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

HMDB0303110

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007809

KNApSAcK ID

Not Available

Chemspider ID

59696447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86196543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Methyl-[12]-gingerdiol (CFc000282626)

MOL for CFc000282626 (Methyl-[12]-gingerdiol)

3D MOL for CFc000282626 (Methyl-[12]-gingerdiol)

3D SDF for CFc000282626 (Methyl-[12]-gingerdiol)

3D-SDF for CFc000282626 (Methyl-[12]-gingerdiol)

PDB for CFc000282626 (Methyl-[12]-gingerdiol)

3D PDB for CFc000282626 (Methyl-[12]-gingerdiol)

SMILES for CFc000282626 (Methyl-[12]-gingerdiol)

INCHI for CFc000282626 (Methyl-[12]-gingerdiol)

Structure for CFc000282626 (Methyl-[12]-gingerdiol)

3D Structure for CFc000282626 (Methyl-[12]-gingerdiol)