ChemFOnt: Showing chemical card for (5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid (CFc000227089)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:52 UTC

Chemfont ID

CFc000227089

Molecule Identification

Common Name

(5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid

Definition

15d-PGJ2;15-Deoxy-Delta12,14-PGJ2, also known as 15D-PGJ2;15-deoxy-δ12,14-PGJ2, 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 15d-PGJ2;15-Deoxy-Delta12,14-PGJ2.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
15D-PGJ2;15-deoxy-δ12,14-PGJ2	Generator
(5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-Oate	Generator

Chemical Formula

C₂₀H₂₈O₃

Average Molecular Weight

316.441

Monoisotopic Molecular Weight

316.203844762

IUPAC Name

7-[5-(oct-2-en-1-ylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

Traditional Name

7-[5-(oct-2-en-1-ylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CC=C1C(CC=CCCCC(O)=O)C=CC1=O

InChI Identifier

InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)

InChI Key

VHRUMKCAEVRUBK-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
Long-chain fatty acid
Fatty acid
Unsaturated fatty acid
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
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	0.003 g/L	ALOGPS
logP	5.39	ALOGPS
logP	5.46	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	98.45 m³·mol⁻¹	ChemAxon
Polarizability	37.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247553

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1444

PDB ID

Not Available

ChEBI ID

95176

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid (CFc000227089)

MOL for CFc000227089 ((5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid)

3D MOL for CFc000227089 ((5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid)

3D SDF for CFc000227089 ((5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid)

3D-SDF for CFc000227089 ((5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid)

PDB for CFc000227089 ((5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid)

3D PDB for CFc000227089 ((5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid)

SMILES for CFc000227089 ((5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid)

INCHI for CFc000227089 ((5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid)

Structure for CFc000227089 ((5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid)

3D Structure for CFc000227089 ((5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid)