ChemFOnt: Showing chemical card for (2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid (CFc000166591)

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

CFc000166591

Molecule Identification

Common Name

(2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid

Definition

(2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Based on a literature review very few articles have been published on (2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoate	Generator
(2E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulphooxy)methyl]nona-2,4,6,8-tetraenoate	Generator
(2E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulphooxy)methyl]nona-2,4,6,8-tetraenoic acid	Generator

Chemical Formula

C₂₁H₂₆O₇S

Average Molecular Weight

422.49

Monoisotopic Molecular Weight

422.139924351

IUPAC Name

(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid

Traditional Name

(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H26O7S/c1-14(7-6-8-18(12-21(22)23)13-28-29(24,25)26)9-10-19-15(2)11-20(27-5)17(4)16(19)3/h6-12H,13H2,1-5H3,(H,22,23)(H,24,25,26)/b8-6+,10-9+,14-7+,18-12+

InChI Key

LVNUVELLROUIEB-HZKAGREYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Retinoids

Direct Parent

Retinoids

Alternative Parents

Substituents

Retinoic acid
Retinoid skeleton
Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Sulfated fatty acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Medium-chain fatty acid
Styrene
Alkyl aryl ether
Branched fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	1.64	ALOGPS
logP	4.36	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.93 m³·mol⁻¹	ChemAxon
Polarizability	44.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0186324

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 (2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid (CFc000166591)

MOL for CFc000166591 ((2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid)

3D MOL for CFc000166591 ((2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid)

3D SDF for CFc000166591 ((2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid)

3D-SDF for CFc000166591 ((2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid)

PDB for CFc000166591 ((2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid)

3D PDB for CFc000166591 ((2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid)

SMILES for CFc000166591 ((2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid)

INCHI for CFc000166591 ((2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid)

Structure for CFc000166591 ((2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid)

3D Structure for CFc000166591 ((2E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-[(sulfooxy)methyl]nona-2,4,6,8-tetraenoic acid)