ChemFOnt: Showing chemical card for 7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid (CFc000166366)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:59:32 UTC

Chemfont ID

CFc000166366

Molecule Identification

Common Name

7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid

Definition

7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic 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-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoate	Generator
7-{2-oxo-5-[(1E)-3-(sulphooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoate	Generator
7-{2-oxo-5-[(1E)-3-(sulphooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid	Generator

Chemical Formula

C₂₀H₃₂O₈S

Average Molecular Weight

432.53

Monoisotopic Molecular Weight

432.181789164

IUPAC Name

7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid

Traditional Name

7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(CCCCC)OS(O)(=O)=O)=C(\[H])C12CCC(=O)C1(CCCCCCC(O)=O)O2

InChI Identifier

InChI=1S/C20H32O8S/c1-2-3-6-9-16(27-29(24,25)26)11-14-19-15-12-17(21)20(19,28-19)13-8-5-4-7-10-18(22)23/h11,14,16H,2-10,12-13,15H2,1H3,(H,22,23)(H,24,25,26)/b14-11+

InChI Key

DPUYGBBTPDIAMO-SDNWHVSQSA-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
Epoxy fatty acid
Heterocyclic fatty acid
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketone
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	0.78	ALOGPS
logP	4.21	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.5 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	106.14 m³·mol⁻¹	ChemAxon
Polarizability	45.93 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

HMDB0186097

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-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid (CFc000166366)

MOL for CFc000166366 (7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid)

3D MOL for CFc000166366 (7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid)

3D SDF for CFc000166366 (7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid)

3D-SDF for CFc000166366 (7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid)

PDB for CFc000166366 (7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid)

3D PDB for CFc000166366 (7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid)

SMILES for CFc000166366 (7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid)

INCHI for CFc000166366 (7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid)

Structure for CFc000166366 (7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid)

3D Structure for CFc000166366 (7-{2-oxo-5-[(1E)-3-(sulfooxy)oct-1-en-1-yl]-6-oxabicyclo[3.1.0]hexan-1-yl}heptanoic acid)