ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid (CFc000144887)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:20 UTC

Chemfont ID

CFc000144887

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as gingerols. Gingerols are compounds containing a gingerol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by a 5-hydroxy-alkane-3-one. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₄H₃₆O₁₀

Average Molecular Weight

484.542

Monoisotopic Molecular Weight

484.230847359

IUPAC Name

3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(O)CC(=O)CCC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C24H36O10/c1-2-3-4-5-6-7-15(25)13-16(26)10-8-14-9-11-17(27)18(12-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h9,11-12,15,19-22,24-25,27-30H,2-8,10,13H2,1H3,(H,31,32)

InChI Key

YIQDWDMCHYALSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gingerols. Gingerols are compounds containing a gingerol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by a 5-hydroxy-alkane-3-one.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Gingerol
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acyl
Beta-hydroxy ketone
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Pyran
Oxane
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	2.4	ALOGPS
logP	2.41	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	119.84 m³·mol⁻¹	ChemAxon
Polarizability	51.06 Å³	ChemAxon
Number of Rings	2	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

HMDB0164479

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid (CFc000144887)

MOL for CFc000144887 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid)

3D MOL for CFc000144887 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid)

3D SDF for CFc000144887 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid)

3D-SDF for CFc000144887 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid)

PDB for CFc000144887 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid)

3D PDB for CFc000144887 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid)

SMILES for CFc000144887 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid)

INCHI for CFc000144887 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid)

Structure for CFc000144887 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid)

3D Structure for CFc000144887 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxododecyl)phenoxy]oxane-2-carboxylic acid)