ChemFOnt: Showing chemical card for [12]-Gingerdiol (CFc000282606)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:07 UTC

Chemfont ID

CFc000282606

Molecule Identification

Common Name

[12]-Gingerdiol

Definition

[12]-gingerdiol is a member of the class of compounds known as gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol. [12]-gingerdiol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [12]-gingerdiol can be found in ginger, which makes [12]-gingerdiol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₃H₄₀O₄

Average Molecular Weight

380.5613

Monoisotopic Molecular Weight

380.292659768

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

CAS Registry Number

402-45-9

SMILES

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

InChI Identifier

InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3

InChI Key

HWCBBIAYOKOIHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Gingerdiol
Long chain fatty alcohol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Secondary alcohol
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303090)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0082 g/L	ALOGPS
logP	6.05	ALOGPS
logP	5.85	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	111.85 m³·mol⁻¹	ChemAxon
Polarizability	47.56 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

HMDB0303090

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007722

KNApSAcK ID

Not Available

Chemspider ID

59696441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86196540

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [12]-Gingerdiol (CFc000282606)

MOL for CFc000282606 ([12]-Gingerdiol)

3D MOL for CFc000282606 ([12]-Gingerdiol)

3D SDF for CFc000282606 ([12]-Gingerdiol)

3D-SDF for CFc000282606 ([12]-Gingerdiol)

PDB for CFc000282606 ([12]-Gingerdiol)

3D PDB for CFc000282606 ([12]-Gingerdiol)

SMILES for CFc000282606 ([12]-Gingerdiol)

INCHI for CFc000282606 ([12]-Gingerdiol)

Structure for CFc000282606 ([12]-Gingerdiol)

3D Structure for CFc000282606 ([12]-Gingerdiol)