ChemFOnt: Showing chemical card for [(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid (CFc000152980)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:03 UTC

Chemfont ID

CFc000152980

Molecule Identification

Common Name

[(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid

Definition

[(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Based on a literature review very few articles have been published on [(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonate	Generator
[(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulphonate	Generator
[(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulphonic acid	Generator

Chemical Formula

C₃₈H₆₄O₈S

Average Molecular Weight

680.98

Monoisotopic Molecular Weight

680.432190195

IUPAC Name

[(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid

Traditional Name

(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCC(O)C(O)CCCCCCCCOS(O)(=O)=O)=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C38H64O8S/c1-31(25-26-34-33(3)21-18-28-38(34,4)5)19-17-20-32(2)27-30-45-37(41)24-15-11-8-10-14-23-36(40)35(39)22-13-9-6-7-12-16-29-46-47(42,43)44/h17,19-20,25-27,35-36,39-40H,6-16,18,21-24,28-30H2,1-5H3,(H,42,43,44)/b20-17?,26-25+,31-19?,32-27?

InChI Key

OFCVAIDTEPSQTO-AJPJVVKCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Retinoid skeleton
Diterpenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.00038 g/L	ALOGPS
logP	4.69	ALOGPS
logP	7.24	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	195.67 m³·mol⁻¹	ChemAxon
Polarizability	83.01 Å³	ChemAxon
Number of Rings	1	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

HMDB0172572

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 [(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid (CFc000152980)

MOL for CFc000152980 ([(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid)

3D MOL for CFc000152980 ([(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid)

3D SDF for CFc000152980 ([(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid)

3D-SDF for CFc000152980 ([(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid)

PDB for CFc000152980 ([(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid)

3D PDB for CFc000152980 ([(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid)

SMILES for CFc000152980 ([(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid)

INCHI for CFc000152980 ([(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid)

Structure for CFc000152980 ([(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid)

3D Structure for CFc000152980 ([(18-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-9,10-dihydroxy-18-oxooctadecyl)oxy]sulfonic acid)