Showing chemical card for 6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000166382)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:59:34 UTC

Chemfont ID

CFc000166382

Molecule Identification

Common Name

Definition

6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on 6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000166382 (6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Download

3D MOL for CFc000166382 (6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Download

3D SDF for CFc000166382 (6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Download

3D-SDF for CFc000166382 (6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Download

PDB for CFc000166382 (6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Download

3D PDB for CFc000166382 (6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Download

SMILES for CFc000166382 (6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

[H]C(COC(=O)CCCCCCC1=C(CCC1=O)C(\[H])=C(/[H])C(CCCCC)OC1OC(C(O)C(O)C1O)C(O)=O)=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C

Download

INCHI for CFc000166382 (6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

InChI=1S/C46H68O10/c1-7-8-11-19-35(55-45-42(51)40(49)41(50)43(56-45)44(52)53)25-23-34-24-27-38(47)36(34)20-12-9-10-13-21-39(48)54-30-28-32(3)17-14-16-31(2)22-26-37-33(4)18-15-29-46(37,5)6/h14,16-17,22-23,25-26,28,35,40-43,45,49-51H,7-13,15,18-21,24,27,29-30H2,1-6H3,(H,52,53)/b17-14?,25-23+,26-22+,31-16?,32-28?

Download

Structure for CFc000166382 (6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Download

3D Structure for CFc000166382 (6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Synonyms

Value	Source
6-{[(1E)-1-[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxoheptyl)-3-oxocyclopent-1-en-1-yl]oct-1-en-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₆H₆₈O₁₀

Average Molecular Weight

781.04

Monoisotopic Molecular Weight

780.48124839

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCC1=C(CCC1=O)C(\[H])=C(/[H])C(CCCCC)OC1OC(C(O)C(O)C1O)C(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/C46H68O10/c1-7-8-11-19-35(55-45-42(51)40(49)41(50)43(56-45)44(52)53)25-23-34-24-27-38(47)36(34)20-12-9-10-13-21-39(48)54-30-28-32(3)17-14-16-31(2)22-26-37-33(4)18-15-29-46(37,5)6/h14,16-17,22-23,25-26,28,35,40-43,45,49-51H,7-13,15,18-21,24,27,29-30H2,1-6H3,(H,52,53)/b17-14?,25-23+,26-22+,31-16?,32-28?

InChI Key

SQRHSRRIDLHVAT-MZRROQCCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Wax monoesters
Retinoids
Diterpenoids
Fatty acyl glycosides of mono- and disaccharides
O-glucuronides
Alkyl glycosides
Hexoses
Fatty alcohol esters
O-glycosyl compounds
Beta hydroxy acids and derivatives
Pyrans
Oxanes
Dicarboxylic acids and derivatives
Secondary alcohols
Carboxylic acid esters
Cyclic ketones
Polyols
Carboxylic acids
Acetals
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives

Substituents

Prostaglandin skeleton
Wax ester
Wax monoester skeleton
Diterpenoid
Retinoid skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
Fatty alcohol ester
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Monosaccharide
Ketone
Carboxylic acid ester
Secondary alcohol
Cyclic ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.00077 g/L	ALOGPS
logP	6.84	ALOGPS
logP	8.45	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	224.2 m³·mol⁻¹	ChemAxon
Polarizability	91.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0186113

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