ChemFOnt: Showing chemical card for 5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)- (CFc000237965)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:47 UTC

Chemfont ID

CFc000237965

Molecule Identification

Common Name

5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-

Definition

5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-, also known as 7-[3-(3-hydroxyoct-1-en-1-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate, 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 5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-[3-(3-Hydroxyoct-1-en-1-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate	HMDB

Chemical Formula

C₂₁H₃₄O₄

Average Molecular Weight

350.499

Monoisotopic Molecular Weight

350.245709575

IUPAC Name

7-[3-(3-hydroxyoct-1-en-1-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

Traditional Name

7-[3-(3-hydroxyoct-1-en-1-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1C2CCC(O2)C1CC=CCCCC(O)=O

InChI Identifier

InChI=1S/C21H34O4/c1-2-3-6-9-16(22)12-13-18-17(19-14-15-20(18)25-19)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)

InChI Key

IWSCITFBDCQRGG-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
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Oxolane
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.0099 g/L	ALOGPS
logP	5.16	ALOGPS
logP	4.29	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	101.61 m³·mol⁻¹	ChemAxon
Polarizability	41.34 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

HMDB0258442

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

53939346

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)- (CFc000237965)

MOL for CFc000237965 (5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-)

3D MOL for CFc000237965 (5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-)

3D SDF for CFc000237965 (5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-)

3D-SDF for CFc000237965 (5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-)

PDB for CFc000237965 (5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-)

3D PDB for CFc000237965 (5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-)

SMILES for CFc000237965 (5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-)

INCHI for CFc000237965 (5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-)

Structure for CFc000237965 (5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-)

3D Structure for CFc000237965 (5-Heptenoic acid, 7-((1S,2R,3S,4R)-3-((1E,3R)-3-hydroxy-1-octen-1-yl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (5Z)-)