ChemFOnt: Showing chemical card for [(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid (CFc000143594)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:21:09 UTC

Chemfont ID

CFc000143594

Molecule Identification

Common Name

[(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid

Definition

CHEBI:83082 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). CHEBI:83082 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on CHEBI:83082.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4Z7Z)-47-Decadienyl sulfate	ChEMBL
(4Z7Z)-47-Decadienyl sulfuric acid	Generator
(4Z7Z)-47-Decadienyl sulphate	Generator
(4Z7Z)-47-Decadienyl sulphuric acid	Generator
(4Z,7Z)-Deca-4,7-dien-1-yl hydrogen sulfuric acid	Generator
(4Z,7Z)-Deca-4,7-dien-1-yl hydrogen sulphate	Generator
(4Z,7Z)-Deca-4,7-dien-1-yl hydrogen sulphuric acid	Generator

Chemical Formula

C₁₀H₁₈O₄S

Average Molecular Weight

234.31

Monoisotopic Molecular Weight

234.092580234

IUPAC Name

[(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid

Traditional Name

(4Z,7Z)-deca-4,7-dien-1-yloxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])C\C([H])=C(\[H])CCCOS(O)(=O)=O

InChI Identifier

InChI=1S/C10H18O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h3-4,6-7H,2,5,8-10H2,1H3,(H,11,12,13)/b4-3-,7-6-

InChI Key

IUFFPMSLKYCSDC-CWWKMNTPSA-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

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic sulfate (CHEBI:83082 )
sulfuric ester (CHEBI:83082 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	0.98	ALOGPS
logP	2.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.97 m³·mol⁻¹	ChemAxon
Polarizability	24.77 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

HMDB0163186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8529459

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10354007

PDB ID

Not Available

ChEBI ID

83082

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid (CFc000143594)

MOL for CFc000143594 ([(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid)

3D MOL for CFc000143594 ([(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid)

3D SDF for CFc000143594 ([(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid)

3D-SDF for CFc000143594 ([(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid)

PDB for CFc000143594 ([(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid)

3D PDB for CFc000143594 ([(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid)

SMILES for CFc000143594 ([(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid)

INCHI for CFc000143594 ([(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid)

Structure for CFc000143594 ([(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid)

3D Structure for CFc000143594 ([(4Z,7Z)-deca-4,7-dien-1-yloxy]sulfonic acid)