ChemFOnt: Showing chemical card for (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid (CFc000237999)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:51 UTC

Chemfont ID

CFc000237999

Molecule Identification

Common Name

(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

Definition

(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-7-[(1R,3S,4S,5R)-3-[(e,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate	Generator
7-[3-(3-Hydroxyoct-1-en-1-yl)-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoate	HMDB

Chemical Formula

C₂₁H₃₄O₃S

Average Molecular Weight

366.56

Monoisotopic Molecular Weight

366.222866129

IUPAC Name

7-[3-(3-hydroxyoct-1-en-1-yl)-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

Traditional Name

7-[3-(3-hydroxyoct-1-en-1-yl)-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1CC2CC(S2)C1CC=CCCCC(O)=O

InChI Identifier

InChI=1S/C21H34O3S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)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

OVGWMUWIRHGGJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Thiane
Unsaturated fatty acid
Secondary alcohol
Thietane
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Thioether
Dialkylthioether
Alcohol
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

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	0.00095 g/L	ALOGPS
logP	5.53	ALOGPS
logP	4.82	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.43	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	107.71 m³·mol⁻¹	ChemAxon
Polarizability	43.6 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

HMDB0258476

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24995670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71325228

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid (CFc000237999)

MOL for CFc000237999 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

3D MOL for CFc000237999 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

3D SDF for CFc000237999 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

3D-SDF for CFc000237999 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

PDB for CFc000237999 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

3D PDB for CFc000237999 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

SMILES for CFc000237999 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

INCHI for CFc000237999 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

Structure for CFc000237999 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

3D Structure for CFc000237999 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)