ChemFOnt: Showing chemical card for 7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid (CFc000164956)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:00 UTC

Chemfont ID

CFc000164956

Molecule Identification

Common Name

7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid

Definition

PGE1,11-DEOXY 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 a significant number of articles have been published on PGE1,11-DEOXY.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₄

Average Molecular Weight

338.488

Monoisotopic Molecular Weight

338.245709575

IUPAC Name

7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid

Traditional Name

7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(O)CCCCC)=C(\[H])C1CCC(=O)C1CCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+

InChI Key

DPNOTBLPQOITGU-WYMLVPIESA-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
Long-chain fatty acid
Fatty alcohol
Hydroxy fatty acid
Ketone
Cyclic ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	0.013 g/L	ALOGPS
logP	4.47	ALOGPS
logP	4.74	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	96.88 m³·mol⁻¹	ChemAxon
Polarizability	41.5 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

HMDB0184684

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13302952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6216628

PDB ID

Not Available

ChEBI ID

184413

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid (CFc000164956)

MOL for CFc000164956 (7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid)

3D MOL for CFc000164956 (7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid)

3D SDF for CFc000164956 (7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid)

3D-SDF for CFc000164956 (7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid)

PDB for CFc000164956 (7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid)

3D PDB for CFc000164956 (7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid)

SMILES for CFc000164956 (7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid)

INCHI for CFc000164956 (7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid)

Structure for CFc000164956 (7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid)

3D Structure for CFc000164956 (7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid)