ChemFOnt: Showing chemical card for Prostacyclin (not favourable) (CFc000225729)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:23 UTC

Chemfont ID

CFc000225729

Molecule Identification

Common Name

Prostacyclin (not favourable)

Definition

epoprostenol 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 epoprostenol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.471

Monoisotopic Molecular Weight

352.22497413

IUPAC Name

5-[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-hexahydro-2H-cyclopenta[b]furan-2-ylidene]pentanoic acid

Traditional Name

5-[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1C(O)CC2OC(CC12)=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)

InChI Key

KAQKFAOMNZTLHT-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 hydroxy acid
Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.14 g/L	ALOGPS
logP	3.83	ALOGPS
logP	2.42	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.43	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	99.01 m³·mol⁻¹	ChemAxon
Polarizability	41.18 Å³	ChemAxon
Number of Rings	2	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

HMDB0251871

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Prostacyclin

METLIN ID

Not Available

PubChem Compound

159

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Prostacyclin (not favourable) (CFc000225729)

MOL for CFc000225729 (Prostacyclin (not favourable))

3D MOL for CFc000225729 (Prostacyclin (not favourable))

3D SDF for CFc000225729 (Prostacyclin (not favourable))

3D-SDF for CFc000225729 (Prostacyclin (not favourable))

PDB for CFc000225729 (Prostacyclin (not favourable))

3D PDB for CFc000225729 (Prostacyclin (not favourable))

SMILES for CFc000225729 (Prostacyclin (not favourable))

INCHI for CFc000225729 (Prostacyclin (not favourable))

Structure for CFc000225729 (Prostacyclin (not favourable))

3D Structure for CFc000225729 (Prostacyclin (not favourable))