ChemFOnt: Showing chemical card for (2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CFc000167057)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:00:44 UTC

Chemfont ID

CFc000167057

Molecule Identification

Common Name

(2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid

Definition

(2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-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,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoate	Generator
(2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulphooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoate	Generator
(2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulphooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid	Generator

Chemical Formula

C₂₀H₂₈O₆S

Average Molecular Weight

396.5

Monoisotopic Molecular Weight

396.160659796

IUPAC Name

(2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid

Traditional Name

(2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\C)=C(/[H])C(O)=O)/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)COS(O)(=O)=O

InChI Identifier

InChI=1S/C20H28O6S/c1-15(7-5-8-16(2)13-19(21)22)10-11-18-17(3)9-6-12-20(18,4)14-26-27(23,24)25/h5,7-8,10-11,13H,6,9,12,14H2,1-4H3,(H,21,22)(H,23,24,25)/b8-5+,11-10+,15-7+,16-13+

InChI Key

OLCFHLOSEAARBN-FCKHSPHMSA-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
Diterpenoid
Retinoid skeleton
Sulfated fatty acid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Sulfuric acid monoester
Sulfate-ester
Unsaturated fatty acid
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.0041 g/L	ALOGPS
logP	1.09	ALOGPS
logP	3.79	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	109.56 m³·mol⁻¹	ChemAxon
Polarizability	42.38 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

HMDB0186790

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,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CFc000167057)

MOL for CFc000167057 ((2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid)

3D MOL for CFc000167057 ((2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid)

3D SDF for CFc000167057 ((2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid)

3D-SDF for CFc000167057 ((2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid)

PDB for CFc000167057 ((2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid)

3D PDB for CFc000167057 ((2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid)

SMILES for CFc000167057 ((2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid)

INCHI for CFc000167057 ((2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid)

Structure for CFc000167057 ((2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid)

3D Structure for CFc000167057 ((2E,4E,6E,8E)-9-{2,6-dimethyl-6-[(sulfooxy)methyl]cyclohex-1-en-1-yl}-3,7-dimethylnona-2,4,6,8-tetraenoic acid)