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Showing Compound Sorbitan oleate (FDB001121)

Record Information
Version1.0
Creation date2010-04-08 22:04:50 UTC
Update date2015-07-20 21:37:55 UTC
Primary IDFDB001121
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSorbitan oleate
DescriptionSorbitan 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 Number1338-43-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Sorbitan oleic acidGenerator
ArlacelHMDB
e494HMDB
NSC 406239HMDB
Sorbester P17HMDB
Sorbitan monooleate (NF)HMDB
Sorbitan monooleateHMDB, MeSH
Sorbitan monooleate, ban, usanHMDB
Sorbitan oleate, innHMDB
Span 80HMDB, MeSH
Arlacel (TN)biospider
E494db_source
Sorbitan monooleate (usan)biospider
Sorbitan monooleate, BAN, USANdb_source
Sorbitan oleatebiospider
Sorbitan oleate (inn)biospider
Sorbitan oleate, INNdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0084 g/LALOGPS
logP5.24ALOGPS
logP4.88ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.75ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity118.8 m³·mol⁻¹ChemAxon
Polarizability51.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H44O6
IUPAC name2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl (9E)-octadec-9-enoate
InChI IdentifierInChI=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 KeyNWGKJDSIEKMTRX-MDZDMXLPSA-N
Isomeric SMILESCCCCCCCC\C=C\CCCCCCCC(=O)OCC(O)C1OCC(O)C1O
Average Molecular Weight428.6026
Monoisotopic Molecular Weight428.31378914
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.26%; H 10.35%; O 22.40%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSorbitan oleate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01bc-9216100000-82ca91ca43986808699aSpectrum
Predicted GC-MSSorbitan oleate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-017r-9483028000-d72ceb9e6fed50b32b69Spectrum
Predicted GC-MSSorbitan oleate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ta-0652900000-77e3581f5a8405a6552e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00mk-1951100000-8e83b3e94a645dbb7d602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00y1-8690000000-49901049b9a59347326c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gz9-2691300000-ca38905635a6a57658762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-1490000000-4c9448010b35125fb4092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9360000000-0921b1d240abaa2f1c0e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1511900000-d3ab6165845ae87d97f32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0k9x-9221000000-e62ca7d599ca1bb21f152021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053u-9151000000-ee294ca39c8c0f605a5f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4611900000-fa3d5326b1917bfd38c12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9401100000-dea5a59f2c7a3a5e08ef2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-afc8444ab6e5058550c22021-09-23View Spectrum
NMRNot Available
ChemSpider ID4532571
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5385498
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29886
CRC / DFC (Dictionary of Food Compounds) IDBTN56-T:BTN62-S
EAFUS ID3489
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1050391
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference