ChemFOnt: Showing chemical card for (13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid (CFc000165428)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:50 UTC

Chemfont ID

CFc000165428

Molecule Identification

Common Name

(13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid

Definition

(13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review very few articles have been published on (13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(13Z,19Z)-16-(Sulfooxy)docosa-13,17,19-trienoate	Generator
(13Z,19Z)-16-(Sulphooxy)docosa-13,17,19-trienoate	Generator
(13Z,19Z)-16-(Sulphooxy)docosa-13,17,19-trienoic acid	Generator

Chemical Formula

C₂₂H₃₈O₆S

Average Molecular Weight

430.6

Monoisotopic Molecular Weight

430.238910118

IUPAC Name

(13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid

Traditional Name

(13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])C([H])=C([H])C(C\C([H])=C(\[H])CCCCCCCCCCCC(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C22H38O6S/c1-2-3-4-15-18-21(28-29(25,26)27)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(23)24/h3-4,13,15-16,18,21H,2,5-12,14,17,19-20H2,1H3,(H,23,24)(H,25,26,27)/b4-3-,16-13-,18-15?

InChI Key

YXEBECQPKKEKOV-HQTQTHLUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Sulfated fatty acid
Sulfuric acid monoester
Sulfate-ester
Unsaturated fatty acid
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00025 g/L	ALOGPS
logP	3.49	ALOGPS
logP	6.66	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	119.55 m³·mol⁻¹	ChemAxon
Polarizability	49.69 Å³	ChemAxon
Number of Rings	0	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

HMDB0185156

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 (13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid (CFc000165428)

MOL for CFc000165428 ((13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid)

3D MOL for CFc000165428 ((13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid)

3D SDF for CFc000165428 ((13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid)

3D-SDF for CFc000165428 ((13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid)

PDB for CFc000165428 ((13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid)

3D PDB for CFc000165428 ((13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid)

SMILES for CFc000165428 ((13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid)

INCHI for CFc000165428 ((13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid)

Structure for CFc000165428 ((13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid)

3D Structure for CFc000165428 ((13Z,19Z)-16-(sulfooxy)docosa-13,17,19-trienoic acid)