ChemFOnt: Showing chemical card for 2,3-dinor-6-oxoprostaglandin F1alpha (CFc000043030)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:52 UTC

Chemfont ID

CFc000043030

Molecule Identification

Common Name

2,3-dinor-6-oxoprostaglandin F1alpha

Definition

2,3-dinor-6-oxoprostaglandin F1alpha is also known as 2,3-Dinor-6-keto-PGF1alpha or 2,3-DKPGF1alpha. 2,3-dinor-6-oxoprostaglandin F1alpha is considered to be practically insoluble (in water) and acidic. 2,3-dinor-6-oxoprostaglandin F1alpha can be synthesized from prostaglandin F1alpha. 2,3-dinor-6-oxoprostaglandin F1alpha can be synthesized into 19-hydroxy-2,3-dinor-6-oxoprostaglandin F1alpha. 2,3-dinor-6-oxoprostaglandin F1alpha is an eicosanoid lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Dinor, 6-keto-PGF1alpha	ChEBI
2,3-Dinor-6-keto-PGF1alpha	ChEBI
2,3-Dinor-6-ketoprostaglandin F1alpha	ChEBI
2,3-Dinor-6-oxo-PGF1alpha	ChEBI
2,3-Dinor-6-oxo-prostaglandin F1alpha	ChEBI
2,3-DKPGF1alpha	ChEBI
Pgi2-m	ChEBI
2,3-Dinor, 6-keto-PGF1a	Generator
2,3-Dinor, 6-keto-PGF1α	Generator
2,3-Dinor-6-keto-PGF1a	Generator
2,3-Dinor-6-keto-PGF1α	Generator
2,3-Dinor-6-ketoprostaglandin F1a	Generator
2,3-Dinor-6-ketoprostaglandin F1α	Generator
2,3-Dinor-6-oxo-PGF1a	Generator
2,3-Dinor-6-oxo-PGF1α	Generator
2,3-Dinor-6-oxo-prostaglandin F1a	Generator
2,3-Dinor-6-oxo-prostaglandin F1α	Generator
2,3-DKPGF1a	Generator
2,3-DKPGF1Α	Generator
2,3-Dinor-6-oxoprostaglandin F1a	Generator
2,3-Dinor-6-oxoprostaglandin F1α	Generator

Chemical Formula

C₁₈H₃₀O₆

Average Molecular Weight

342.432

Monoisotopic Molecular Weight

342.204238686

IUPAC Name

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

Traditional Name

2,3-dinor, 6-keto-PGF1α

CAS Registry Number

64700-71-6

SMILES

[H]\C(=C(\[H])[C@@]1([H])[C@]([H])(O)C[C@]([H])(O)[C@]1([H])CC(=O)CCC(O)=O)[C@@]([H])(O)CCCCC

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)/b8-6+/t12-,14+,15+,16+,17-/m0/s1

InChI Key

DNKGWNLXBRCUCF-NLOSNHEGSA-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

secondary alcohol (CHEBI:73944 )
4-oxo monocarboxylic acid (CHEBI:73944 )
prostanoid (CHEBI:73944 )
Prostaglandins (LMFA03010089 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062618)

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	37.81 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

HMDB0062618

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

5283084

PDB ID

Not Available

ChEBI ID

73944

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3-dinor-6-oxoprostaglandin F1alpha (CFc000043030)

MOL for CFc000043030 (2,3-dinor-6-oxoprostaglandin F1alpha)

3D MOL for CFc000043030 (2,3-dinor-6-oxoprostaglandin F1alpha)

3D SDF for CFc000043030 (2,3-dinor-6-oxoprostaglandin F1alpha)

3D-SDF for CFc000043030 (2,3-dinor-6-oxoprostaglandin F1alpha)

PDB for CFc000043030 (2,3-dinor-6-oxoprostaglandin F1alpha)

3D PDB for CFc000043030 (2,3-dinor-6-oxoprostaglandin F1alpha)

SMILES for CFc000043030 (2,3-dinor-6-oxoprostaglandin F1alpha)

INCHI for CFc000043030 (2,3-dinor-6-oxoprostaglandin F1alpha)

Structure for CFc000043030 (2,3-dinor-6-oxoprostaglandin F1alpha)

3D Structure for CFc000043030 (2,3-dinor-6-oxoprostaglandin F1alpha)