ChemFOnt: Showing chemical card for (9Z)-12-(sulfooxy)octadec-9-enoic acid (CFc000153024)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:07 UTC

Chemfont ID

CFc000153024

Molecule Identification

Common Name

(9Z)-12-(sulfooxy)octadec-9-enoic acid

Definition

SCHEMBL13713726 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 SCHEMBL13713726.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃₄O₆S

Average Molecular Weight

378.52

Monoisotopic Molecular Weight

378.207609989

IUPAC Name

(9Z)-12-(sulfooxy)octadec-9-enoic acid

Traditional Name

(9Z)-12-(sulfooxy)octadec-9-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H34O6S/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23)/b12-9-

InChI Key

CYKFQSXTIVGYDT-XFXZXTDPSA-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
Sulfated fatty acid
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
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	0.0018 g/L	ALOGPS
logP	2.2	ALOGPS
logP	5.45	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-1.1	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	17	ChemAxon
Refractivity	99.06 m³·mol⁻¹	ChemAxon
Polarizability	42.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0172616

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10142890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11969485

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (9Z)-12-(sulfooxy)octadec-9-enoic acid (CFc000153024)

MOL for CFc000153024 ((9Z)-12-(sulfooxy)octadec-9-enoic acid)

3D MOL for CFc000153024 ((9Z)-12-(sulfooxy)octadec-9-enoic acid)

3D SDF for CFc000153024 ((9Z)-12-(sulfooxy)octadec-9-enoic acid)

3D-SDF for CFc000153024 ((9Z)-12-(sulfooxy)octadec-9-enoic acid)

PDB for CFc000153024 ((9Z)-12-(sulfooxy)octadec-9-enoic acid)

3D PDB for CFc000153024 ((9Z)-12-(sulfooxy)octadec-9-enoic acid)

SMILES for CFc000153024 ((9Z)-12-(sulfooxy)octadec-9-enoic acid)

INCHI for CFc000153024 ((9Z)-12-(sulfooxy)octadec-9-enoic acid)

Structure for CFc000153024 ((9Z)-12-(sulfooxy)octadec-9-enoic acid)

3D Structure for CFc000153024 ((9Z)-12-(sulfooxy)octadec-9-enoic acid)