ChemFOnt: Showing chemical card for (9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid (CFc000142834)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:50 UTC

Chemfont ID

CFc000142834

Molecule Identification

Common Name

(9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid

Definition

(9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid 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 (9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoate	Generator
(9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulphooxy)undec-9-enoate	Generator
(9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulphooxy)undec-9-enoic acid	Generator

Chemical Formula

C₁₈H₃₀O₇S

Average Molecular Weight

390.49

Monoisotopic Molecular Weight

390.17122448

IUPAC Name

(9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid

Traditional Name

(9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])CC1OC1C(OS(O)(=O)=O)C(\[H])=C(/[H])CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O7S/c1-2-3-9-12-15-18(24-15)16(25-26(21,22)23)13-10-7-5-4-6-8-11-14-17(19)20/h3,9-10,13,15-16,18H,2,4-8,11-12,14H2,1H3,(H,19,20)(H,21,22,23)/b9-3-,13-10+

InChI Key

MWUDWIMMYQEWEI-ZBUVUYQOSA-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
Epoxy fatty acid
Heterocyclic fatty acid
Sulfuric acid monoester
Sulfate-ester
Unsaturated fatty acid
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0086 g/L	ALOGPS
logP	1.44	ALOGPS
logP	4.26	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.43 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	99.24 m³·mol⁻¹	ChemAxon
Polarizability	41.91 Å³	ChemAxon
Number of Rings	1	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

HMDB0162426

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 (9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid (CFc000142834)

MOL for CFc000142834 ((9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid)

3D MOL for CFc000142834 ((9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid)

3D SDF for CFc000142834 ((9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid)

3D-SDF for CFc000142834 ((9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid)

PDB for CFc000142834 ((9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid)

3D PDB for CFc000142834 ((9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid)

SMILES for CFc000142834 ((9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid)

INCHI for CFc000142834 ((9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid)

Structure for CFc000142834 ((9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid)

3D Structure for CFc000142834 ((9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}-11-(sulfooxy)undec-9-enoic acid)