ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid (CFc000166595)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:59:56 UTC

Chemfont ID

CFc000166595

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as retinoid esters. These are ester derivatives of retinoic acid. These are obtained by formal condensation of the hydroxy group of retinol with the carboxy group of any carboxylic acid. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₃₄O₁₀

Average Molecular Weight

518.559

Monoisotopic Molecular Weight

518.215197295

IUPAC Name

3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\C)=C(\O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C=C(OC)C(C)=C1C

InChI Identifier

InChI=1S/C27H34O10/c1-13(10-11-18-15(3)12-19(35-6)17(5)16(18)4)8-7-9-14(2)20(28)26(34)37-27-23(31)21(29)22(30)24(36-27)25(32)33/h7-12,21-24,27-31H,1-6H3,(H,32,33)/b9-7+,11-10+,13-8+,20-14+

InChI Key

JJFXSGQZRKKTFU-AIVUEKERSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retinoid esters. These are ester derivatives of retinoic acid. These are obtained by formal condensation of the hydroxy group of retinol with the carboxy group of any carboxylic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Retinoids

Direct Parent

Retinoid esters

Alternative Parents

Substituents

Retinoid ester
Terpene glycoside
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Benzenoid
Pyran
Monosaccharide
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Enol
Ether
Acetal
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.054 g/L	ALOGPS
logP	2.58	ALOGPS
logP	3.35	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.43 m³·mol⁻¹	ChemAxon
Polarizability	54.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0186328

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-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid (CFc000166595)

MOL for CFc000166595 (3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000166595 (3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000166595 (3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000166595 (3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid)

PDB for CFc000166595 (3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000166595 (3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000166595 (3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000166595 (3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid)

Structure for CFc000166595 (3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000166595 (3,4,5-trihydroxy-6-{[(2E,4E,6E,8E)-2-hydroxy-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxy}oxane-2-carboxylic acid)