ChemFOnt: Showing chemical card for 6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000164979)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:02 UTC

Chemfont ID

CFc000164979

Molecule Identification

Common Name

Definition

6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-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-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₆H₆₆O₁₁

Average Molecular Weight

795.023

Monoisotopic Molecular Weight

794.460512945

IUPAC Name

6-{[(1E,5Z)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(CC)=C([H])CC(OC1OC(C(O)C(O)C1O)C(O)=O)C(\[H])=C(/[H])C1C(O)CC(=O)C1C\C([H])=C(\[H])CCCC(=O)OCC([H])=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C46H66O11/c1-7-8-11-19-33(56-45-42(52)40(50)41(51)43(57-45)44(53)54)23-24-35-34(37(47)29-38(35)48)20-12-9-10-13-21-39(49)55-28-26-31(3)17-14-16-30(2)22-25-36-32(4)18-15-27-46(36,5)6/h8-9,11-12,14,16-17,22-26,33-35,38,40-43,45,48,50-52H,7,10,13,15,18-21,27-29H2,1-6H3,(H,53,54)/b11-8-,12-9-,17-14?,24-23+,25-22+,30-16?,31-26?

InChI Key

YHQVRISARUIRBV-MRJATCAKSA-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

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
Cyclopentanol
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Monosaccharide
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Acetal
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
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	0.0022 g/L	ALOGPS
logP	6.13	ALOGPS
logP	6.77	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	227.26 m³·mol⁻¹	ChemAxon
Polarizability	91.07 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

HMDB0184707

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 6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000164979)

MOL for CFc000164979 (6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000164979 (6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000164979 (6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000164979 (6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000164979 (6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000164979 (6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000164979 (6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000164979 (6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000164979 (6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000164979 (6-{[(1E)-1-{2-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-5-hydroxy-3-oxocyclopentyl}octa-1,5-dien-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)