ChemFOnt: Showing chemical card for 7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid (CFc000224264)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:36 UTC

Chemfont ID

CFc000224264

Molecule Identification

Common Name

7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid

Definition

16,16-dimethyl Prostaglandin E1 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 16,16-dimethyl Prostaglandin E1.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
16,16-Dimethylprostaglandin e	MeSH, HMDB
16,16-Dimethylprostaglandin e, (11alpha,13E,15S)-isomer	MeSH, HMDB
7-[3-Hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]heptanoate	Generator
7-[3-Hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]heptanoate	Generator

Chemical Formula

C₂₂H₃₈O₅

Average Molecular Weight

382.541

Monoisotopic Molecular Weight

382.271924324

IUPAC Name

7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]heptanoic acid

Traditional Name

7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]heptanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h12-13,16-17,19-20,24-25H,4-11,14-15H2,1-3H3,(H,26,27)

InChI Key

RQOFITYRYPQNLL-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 alcohol
Branched fatty acid
Hydroxy fatty acid
Cyclopentanol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	0.027 g/L	ALOGPS
logP	3.72	ALOGPS
logP	4.33	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	107.19 m³·mol⁻¹	ChemAxon
Polarizability	45.29 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

HMDB0244729

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26458164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394155

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid (CFc000224264)

MOL for CFc000224264 (7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid)

3D MOL for CFc000224264 (7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid)

3D SDF for CFc000224264 (7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid)

3D-SDF for CFc000224264 (7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid)

PDB for CFc000224264 (7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid)

3D PDB for CFc000224264 (7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid)

SMILES for CFc000224264 (7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid)

INCHI for CFc000224264 (7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid)

Structure for CFc000224264 (7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid)

3D Structure for CFc000224264 (7-[(2R)-3-Hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid)