ChemFOnt: Showing chemical card for 9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester (CFc000237925)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:42 UTC

Chemfont ID

CFc000237925

Molecule Identification

Common Name

9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester

Definition

Arlacel, also known as span 80 or sorbitan oleate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Arlacel.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3,4-Dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoic acid	HMDB
Span 80	HMDB
Sorbitan oleate	HMDB

Chemical Formula

C₂₄H₄₄O₆

Average Molecular Weight

428.61

Monoisotopic Molecular Weight

428.313789137

IUPAC Name

2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoate

Traditional Name

2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

InChI Identifier

InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3

InChI Key

NWGKJDSIEKMTRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Oxolane
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	5.24	ALOGPS
logP	4.88	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	118.8 m³·mol⁻¹	ChemAxon
Polarizability	52.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0248603

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

308370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

347521

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester (CFc000237925)

MOL for CFc000237925 (9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester)

3D MOL for CFc000237925 (9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester)

3D SDF for CFc000237925 (9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester)

3D-SDF for CFc000237925 (9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester)

PDB for CFc000237925 (9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester)

3D PDB for CFc000237925 (9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester)

SMILES for CFc000237925 (9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester)

INCHI for CFc000237925 (9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester)

Structure for CFc000237925 (9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester)

3D Structure for CFc000237925 (9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alpha-yl)ethyl ester)