ChemFOnt: Showing chemical card for 14,15-Episulfide eicosatrienoic acid (CFc000224128)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:20 UTC

Chemfont ID

CFc000224128

Molecule Identification

Common Name

14,15-Episulfide eicosatrienoic acid

Definition

(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic 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 (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoate	Generator

Chemical Formula

C₂₀H₃₂O₂S

Average Molecular Weight

336.53

Monoisotopic Molecular Weight

336.212301444

IUPAC Name

13-(3-pentylthiiran-2-yl)trideca-5,8,11-trienoic acid

Traditional Name

13-(3-pentylthiiran-2-yl)trideca-5,8,11-trienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1SC1CC=CCC=CCC=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O2S/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)

InChI Key

FUMNQBDBOXEMAE-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
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Thiirane
Thioether
Dialkylthioether
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	6.5e-05 g/L	ALOGPS
logP	6.88	ALOGPS
logP	6.18	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	104.59 m³·mol⁻¹	ChemAxon
Polarizability	40.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244591

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

78409872

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 14,15-Episulfide eicosatrienoic acid (CFc000224128)

MOL for CFc000224128 (14,15-Episulfide eicosatrienoic acid)

3D MOL for CFc000224128 (14,15-Episulfide eicosatrienoic acid)

3D SDF for CFc000224128 (14,15-Episulfide eicosatrienoic acid)

3D-SDF for CFc000224128 (14,15-Episulfide eicosatrienoic acid)

PDB for CFc000224128 (14,15-Episulfide eicosatrienoic acid)

3D PDB for CFc000224128 (14,15-Episulfide eicosatrienoic acid)

SMILES for CFc000224128 (14,15-Episulfide eicosatrienoic acid)

INCHI for CFc000224128 (14,15-Episulfide eicosatrienoic acid)

Structure for CFc000224128 (14,15-Episulfide eicosatrienoic acid)

3D Structure for CFc000224128 (14,15-Episulfide eicosatrienoic acid)