ChemFOnt: Showing chemical card for (6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid (CFc000163573)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:30 UTC

Chemfont ID

CFc000163573

Molecule Identification

Common Name

(6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid

Definition

(6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review very few articles have been published on (6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(6Z,8E,10E,14Z)-5-Hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidate	Generator
(6Z,8E,10E,14Z)-5-Hydroxy-N-(2-hydroxyethyl)-12-(sulphooxy)icosa-6,8,10,14-tetraenimidate	Generator
(6Z,8E,10E,14Z)-5-Hydroxy-N-(2-hydroxyethyl)-12-(sulphooxy)icosa-6,8,10,14-tetraenimidic acid	Generator

Chemical Formula

C₂₂H₃₇NO₇S

Average Molecular Weight

459.6

Monoisotopic Molecular Weight

459.229073709

IUPAC Name

(6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid

Traditional Name

(6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])CC(OS(O)(=O)=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\[H])C(O)CCCC(O)=NCCO

InChI Identifier

InChI=1S/C22H37NO7S/c1-2-3-4-5-6-10-15-21(30-31(27,28)29)16-11-8-7-9-13-20(25)14-12-17-22(26)23-18-19-24/h6-11,13,16,20-21,24-25H,2-5,12,14-15,17-19H2,1H3,(H,23,26)(H,27,28,29)/b8-7+,10-6-,13-9-,16-11+

InChI Key

CDTPLUSRGHMGTO-HZUVTAAXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Secondary alcohol
Alkanolamine
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
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	0.01 g/L	ALOGPS
logP	1.64	ALOGPS
logP	2.33	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	4.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.65 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	126.51 m³·mol⁻¹	ChemAxon
Polarizability	51.62 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

HMDB0183168

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 (6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid (CFc000163573)

MOL for CFc000163573 ((6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid)

3D MOL for CFc000163573 ((6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid)

3D SDF for CFc000163573 ((6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid)

3D-SDF for CFc000163573 ((6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid)

PDB for CFc000163573 ((6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid)

3D PDB for CFc000163573 ((6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid)

SMILES for CFc000163573 ((6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid)

INCHI for CFc000163573 ((6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid)

Structure for CFc000163573 ((6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid)

3D Structure for CFc000163573 ((6Z,8E,10E,14Z)-5-hydroxy-N-(2-hydroxyethyl)-12-(sulfooxy)icosa-6,8,10,14-tetraenimidic acid)