ChemFOnt: Showing chemical card for 7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid (CFc000165736)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:24 UTC

Chemfont ID

CFc000165736

Molecule Identification

Common Name

7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid

Definition

7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid 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 7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoate	Generator
7-{3,5-dihydroxy-2-[(1E)-3-(sulphooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoate	Generator
7-{3,5-dihydroxy-2-[(1E)-3-(sulphooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid	Generator

Chemical Formula

C₂₀H₃₄O₉S

Average Molecular Weight

450.54

Monoisotopic Molecular Weight

450.192353849

IUPAC Name

7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid

Traditional Name

7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(CCCCC)OS(O)(=O)=O)=C(\[H])C1C(O)CC(O)C1CC(=O)CCCCC(O)=O

InChI Identifier

InChI=1S/C20H34O9S/c1-2-3-4-8-15(29-30(26,27)28)10-11-16-17(19(23)13-18(16)22)12-14(21)7-5-6-9-20(24)25/h10-11,15-19,22-23H,2-9,12-13H2,1H3,(H,24,25)(H,26,27,28)/b11-10+

InChI Key

SSGSPLGDOXRUIZ-ZHACJKMWSA-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
Sulfated fatty acid
Hydroxy fatty acid
Keto fatty acid
Cyclopentanol
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	0.15	ALOGPS
logP	0.47	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.43 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	109.99 m³·mol⁻¹	ChemAxon
Polarizability	46.96 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

HMDB0185466

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid (CFc000165736)

MOL for CFc000165736 (7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid)

3D MOL for CFc000165736 (7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid)

3D SDF for CFc000165736 (7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid)

3D-SDF for CFc000165736 (7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid)

PDB for CFc000165736 (7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid)

3D PDB for CFc000165736 (7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid)

SMILES for CFc000165736 (7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid)

INCHI for CFc000165736 (7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid)

Structure for CFc000165736 (7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid)

3D Structure for CFc000165736 (7-{3,5-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]cyclopentyl}-6-oxoheptanoic acid)