Showing Compound Sorbitan oleate (FDB001121)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:50 UTC

Update date

2015-07-20 21:37:55 UTC

Primary ID

FDB001121

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sorbitan oleate

Description

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 small amount of articles have been published on Sorbitan oleate.

CAS Number

1338-43-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Sorbitan oleic acid	Generator
Arlacel	HMDB
e494	HMDB
NSC 406239	HMDB
Sorbester P17	HMDB
Sorbitan monooleate (NF)	HMDB
Sorbitan monooleate	HMDB, MeSH
Sorbitan monooleate, ban, usan	HMDB
Sorbitan oleate, inn	HMDB
Span 80	HMDB, MeSH
Arlacel (TN)	biospider
E494	db_source
Sorbitan monooleate (usan)	biospider
Sorbitan monooleate, BAN, USAN	db_source
Sorbitan oleate	biospider
Sorbitan oleate (inn)	biospider
Sorbitan oleate, INN	db_source

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	51.8 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

Chemical Formula

C24H44O6

IUPAC name

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

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/b10-9+

InChI Key

NWGKJDSIEKMTRX-MDZDMXLPSA-N

Isomeric SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OCC(O)C1OCC(O)C1O

Average Molecular Weight

428.6026

Monoisotopic Molecular Weight

428.31378914

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Source:

Biological:

Animal

Synthetic:

Personal care product

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

Industrial application:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 67.26%; H 10.35%; O 22.40%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sorbitan oleate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01bc-9216100000-82ca91ca43986808699a	Spectrum
Predicted GC-MS	Sorbitan oleate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-017r-9483028000-d72ceb9e6fed50b32b69	Spectrum
Predicted GC-MS	Sorbitan oleate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ta-0652900000-77e3581f5a8405a6552e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mk-1951100000-8e83b3e94a645dbb7d60	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00y1-8690000000-49901049b9a59347326c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gz9-2691300000-ca38905635a6a5765876	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-1490000000-4c9448010b35125fb409	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9360000000-0921b1d240abaa2f1c0e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1511900000-d3ab6165845ae87d97f3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0k9x-9221000000-e62ca7d599ca1bb21f15	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-9151000000-ee294ca39c8c0f605a5f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-4611900000-fa3d5326b1917bfd38c1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-9401100000-dea5a59f2c7a3a5e08ef	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-afc8444ab6e5058550c2	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4532571

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5385498

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29886

CRC / DFC (Dictionary of Food Compounds) ID

BTN56-T:BTN62-S

EAFUS ID

3489

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1050391

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sorbitan oleate (FDB001121)

Structure for FDB001121 (Sorbitan oleate)