ChemFOnt: Showing chemical card for Sorbitan stearate (CFc000011111)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:46 UTC

Chemfont ID

CFc000011111

Molecule Identification

Common Name

Sorbitan stearate

Definition

Sorbitan stearate is a food emulsifier, stabiliser, defoaming agent, flavouring and flavour modifier, rehydration agent for active dried yeast, coating for fruit and vegetables and other food uses Sorbitan monostearate (also known as Span 60) is an ester of sorbitan (a sorbitol derivative) and stearic acid and is sometimes referred to as a synthetic wax. It is primarily used as an emulsifier to keep water and oils mixed. Sorbitan monostearate is used in the manufacture of food and healthcare products, and is a non-ionic surfactant with emulsifying, dispersing, and wetting properties

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sorbitan stearic acid	Generator
1,4-anhydro-D-Glucitol, 6-octadecanoate	HMDB
Anhydrosorbitol monostearate	HMDB
Anhydrosorbitol stearate	HMDB
Arlacel 60	HMDB
Armotan MS	HMDB
Crill 3	HMDB
Crill K 3	HMDB
D-Glucitol, 1,4-anhydro-, 6-octadecanoate	HMDB
D-Glucitol, anhydro-, monooctadecanoate	HMDB
Drewsorb 60	HMDB
Durtan 60	HMDB
e491	HMDB
Emsorb 2505	HMDB
FEMA 3028	HMDB
Glycomul S	HMDB
Ionet S 60	HMDB
Liposorb S	HMDB
Liposorb S-20	HMDB
Montane 60	HMDB
Newcol 60	HMDB
Nikkol SS 30	HMDB
Nissan nonion SP 60	HMDB
Nonion SP 60	HMDB
Nonion SP 60R	HMDB
Polyoxyethylene sorbitan monooleate	HMDB
Rikemal S 250	HMDB
Sorbester P18	HMDB
Sorbitan 0	HMDB
Sorbitan c	HMDB
Sorbitan monooctadecanoate	HMDB
Sorbitan monostearate	HMDB
Sorbitan monostearate, ban, usan	HMDB
Sorbitan stearate, inn	HMDB
Sorbitan, esters, monooctadecanoate	HMDB
Sorbitan, monooctadecanoate	HMDB
Sorbitan, monostearate	HMDB
Sorbon S 60	HMDB
Sorgen 50	HMDB
Span 55	HMDB
Span 60	HMDB
Stearic acid, monoester with sorbitan	HMDB
Sorbitan monostearate, (1,4)-isomer	MeSH

Chemical Formula

C₂₄H₄₆O₆

Average Molecular Weight

430.6184

Monoisotopic Molecular Weight

430.329439204

IUPAC Name

2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate

Traditional Name

sorbitan monostearate

CAS Registry Number

1338-41-6

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

InChI Identifier

InChI=1S/C24H46O6/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/h20-21,23-26,28H,2-19H2,1H3

InChI Key

HVUMOYIDDBPOLL-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
Tetrahydrofuran
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

Organoleptic effect

Odor

Bland

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029888)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029888)

Source

Endogenous

Endogenous (HMDB: HMDB0029888)

Animal

Animal (HMDB: HMDB0029888)

Exogenous

Food

Food (HMDB: HMDB0029888)

Exogenous (HMDB: HMDB0029888)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029888)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029888)

Lipid metabolism pathway (HMDB: HMDB0029888)

Biochemical process

Lipid transport (HMDB: HMDB0029888)

Role

Biological role

Energy source (HMDB: HMDB0029888)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0029888)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	5.42	ALOGPS
logP	5.24	ChemAxon
logS	-4.9	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	20	ChemAxon
Refractivity	117.69 m³·mol⁻¹	ChemAxon
Polarizability	52.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0258394

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001123

KNApSAcK ID

Not Available

Chemspider ID

3021342

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 Sorbitan stearate (CFc000011111)

MOL for CFc000011111 (Sorbitan stearate)

3D MOL for CFc000011111 (Sorbitan stearate)

3D SDF for CFc000011111 (Sorbitan stearate)

3D-SDF for CFc000011111 (Sorbitan stearate)

PDB for CFc000011111 (Sorbitan stearate)

3D PDB for CFc000011111 (Sorbitan stearate)

SMILES for CFc000011111 (Sorbitan stearate)

INCHI for CFc000011111 (Sorbitan stearate)

Structure for CFc000011111 (Sorbitan stearate)

3D Structure for CFc000011111 (Sorbitan stearate)