ChemFOnt: Showing chemical card for (4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid (CFc000163481)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:21 UTC

Chemfont ID

CFc000163481

Molecule Identification

Common Name

(4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid

Definition

(4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic 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 (4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4Z,8E,10Z,12E,14E,19Z)-7,16-Dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoate	Generator
(4Z,8E,10Z,12E,14E,19Z)-7,16-Dihydroxy-17-(sulphooxy)docosa-4,8,10,12,14,19-hexaenoate	Generator
(4Z,8E,10Z,12E,14E,19Z)-7,16-Dihydroxy-17-(sulphooxy)docosa-4,8,10,12,14,19-hexaenoic acid	Generator

Chemical Formula

C₂₂H₃₂O₈S

Average Molecular Weight

456.55

Monoisotopic Molecular Weight

456.181789164

IUPAC Name

(4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid

Traditional Name

(4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H32O8S/c1-2-3-9-17-21(30-31(27,28)29)20(24)16-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(25)26/h3-12,14,16,19-21,23-24H,2,13,15,17-18H2,1H3,(H,25,26)(H,27,28,29)/b6-4-,7-5+,9-3-,11-8-,14-10+,16-12+

InChI Key

CQPBHHZYVADIJN-QPJCJIQQSA-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
Hydroxy fatty acid
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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	0.011 g/L	ALOGPS
logP	1.81	ALOGPS
logP	1.97	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	125.77 m³·mol⁻¹	ChemAxon
Polarizability	48.9 Å³	ChemAxon
Number of Rings	0	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

HMDB0183073

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 (4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid (CFc000163481)

MOL for CFc000163481 ((4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid)

3D MOL for CFc000163481 ((4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid)

3D SDF for CFc000163481 ((4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid)

3D-SDF for CFc000163481 ((4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid)

PDB for CFc000163481 ((4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid)

3D PDB for CFc000163481 ((4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid)

SMILES for CFc000163481 ((4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid)

INCHI for CFc000163481 ((4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid)

Structure for CFc000163481 ((4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid)

3D Structure for CFc000163481 ((4Z,8E,10Z,12E,14E,19Z)-7,16-dihydroxy-17-(sulfooxy)docosa-4,8,10,12,14,19-hexaenoic acid)