Sorbitan, (9Z)-9-octadecenoate (2:3) (CHEM015154)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:44:39 UTC
Update Date2016-11-09 01:15:09 UTC
Accession NumberCHEM015154
Identification
Common NameSorbitan, (9Z)-9-octadecenoate (2:3)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Arlacel 83Kegg
Bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol); tris((9Z)-octadec-9-enoate)Generator
Sorbitan sesquioleic acidGenerator
Span-83MeSH
Sorbitan sesquioleate (2:3)salt, (Z)-isomerMeSH
Sorbitan sesquioleateMeSH
Chemical FormulaC66H130O18
Average Molecular Mass1211.748 g/mol
Monoisotopic Mass1210.926 g/mol
CAS Registry Number8007-43-0
IUPAC Namebis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol); tris((9Z)-octadec-9-enoic acid)
Traditional Namebis(D-sorbitol); tris(oleic acid)
SMILES[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO.[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO.[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=O.[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=O.[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=O
InChI IdentifierInChI=1S/3C18H34O2.2C6H14O6/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-1-3(9)5(11)6(12)4(10)2-8/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-12H,1-2H2/b3*10-9-;;/t;;;2*3-,4+,5-,6-/m...11/s1
InChI KeyCUNWUEBNSZSNRX-RKGWDQTMSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Unsaturated fatty acid
  • Sugar alcohol
  • Straight chain fatty acid
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP7.68ALOGPS
logP6.78ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity87.4 m³·mol⁻¹ChemAxon
Polarizability37.07 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-66044c88480f7db58e6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-66044c88480f7db58e6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0090000000-66044c88480f7db58e6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-8884d2af927733420303Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-8884d2af927733420303Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0090000000-8884d2af927733420303Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303628
FooDB IDFDB016911
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4938660
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available