ChemFOnt: Showing chemical card for 5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid (CFc000226701)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:10 UTC

Chemfont ID

CFc000226701

Molecule Identification

Common Name

5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid

Definition

FT-0667603 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 FT-0667603.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(e,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoate	Generator
5-[3,5-Dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]-4-oxopentanoate	Generator

Chemical Formula

C₁₈H₃₀O₆

Average Molecular Weight

342.432

Monoisotopic Molecular Weight

342.204238686

IUPAC Name

5-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]-4-oxopentanoic acid

Traditional Name

5-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]-4-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1C(O)CC(O)C1CC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)

InChI Key

DNKGWNLXBRCUCF-UHFFFAOYSA-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
Fatty alcohol
Medium-chain keto acid
Gamma-keto acid
Cyclopentanol
Keto acid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.91 g/L	ALOGPS
logP	1.1	ALOGPS
logP	0.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	90.79 m³·mol⁻¹	ChemAxon
Polarizability	37.89 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

HMDB0249219

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1434

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1479

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid (CFc000226701)

MOL for CFc000226701 (5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid)

3D MOL for CFc000226701 (5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid)

3D SDF for CFc000226701 (5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid)

3D-SDF for CFc000226701 (5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid)

PDB for CFc000226701 (5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid)

3D PDB for CFc000226701 (5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid)

SMILES for CFc000226701 (5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid)

INCHI for CFc000226701 (5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid)

Structure for CFc000226701 (5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid)

3D Structure for CFc000226701 (5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid)