ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid (CFc000144938)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:25 UTC

Chemfont ID

CFc000144938

Molecule Identification

Common Name

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

Definition

3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]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-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₇H₄₂O₁₁

Average Molecular Weight

542.622

Monoisotopic Molecular Weight

542.272712172

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C27H42O11/c1-3-4-5-6-7-8-9-10-17(28)15-18(29)12-11-16-13-19(36-2)21(30)20(14-16)37-27-24(33)22(31)23(32)25(38-27)26(34)35/h13-14,17,22-25,27-28,30-33H,3-12,15H2,1-2H3,(H,34,35)

InChI Key

BZFXEGXFERMNMA-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
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Alkyl aryl ether
Pyran
Monosaccharide
Beta-hydroxy ketone
Fatty acyl
Hydroxy acid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Ketone
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
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	0.19 g/L	ALOGPS
logP	3.14	ALOGPS
logP	3.14	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	135.51 m³·mol⁻¹	ChemAxon
Polarizability	58.46 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

HMDB0164530

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-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid (CFc000144938)

MOL for CFc000144938 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid)

3D MOL for CFc000144938 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid)

3D SDF for CFc000144938 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid)

3D-SDF for CFc000144938 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid)

PDB for CFc000144938 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid)

3D PDB for CFc000144938 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid)

SMILES for CFc000144938 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid)

INCHI for CFc000144938 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid)

Structure for CFc000144938 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid)

3D Structure for CFc000144938 (3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-3-oxotetradecyl)-3-methoxyphenoxy]oxane-2-carboxylic acid)