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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:15 UTC
Update Date2019-07-23 06:05:06 UTC
HMDB IDHMDB0029887
Secondary Accession Numbers
  • HMDB29887
Metabolite Identification
Common NameSorbitan palmitate
DescriptionSorbitan palmitate is a food emulsifier, stabilise
Structure
Data?1563861906
Synonyms
ValueSource
1,4-anhydro-D-Glucitol, 6-hexadecanoateHMDB
Arlacel 40HMDB
Crill 2HMDB
D-Glucitol, 1,4-anhydro-, 6-hexadecanoateHMDB
e495HMDB
Emsorb 2510HMDB
Glycomul PHMDB
Liposorb PHMDB
Montane 40HMDB
Nikkol SP10HMDB
Nissan nonion PP 40RHMDB
Nissan nonion PP40HMDB
Nonion PP40HMDB
Protachem SMPHMDB
Rheodol SP-P 10HMDB
Sorbester P16HMDB
Sorbitan monohexadecanoateHMDB
Sorbitan monopalmitateHMDB
Sorbitan monopalmitate, ban, usanHMDB
Sorbitan palmitasHMDB
Sorbitan palmitate, innHMDB
Sorbitan, esters, monohexadecanoateHMDB
Sorbitan, monohexadecanoateHMDB
Sorbitan, monopalmitateHMDB
Sorgen 70HMDB
Span 40HMDB
Chemical FormulaC22H42O6
Average Molecular Weight402.5653
Monoisotopic Molecular Weight402.298139076
IUPAC Name2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl hexadecanoate
Traditional Name2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl hexadecanoate
CAS Registry Number26266-57-9
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChI Identifier
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3
InChI KeyIYFATESGLOUGBX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Saccharide
  • Oxolane
  • Secondary alcohol
  • Carboxylic acid ester
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.62ALOGPS
logP4.35ChemAxon
logS-4.3ALOGPS
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 Count18ChemAxon
Refractivity108.48 m³·mol⁻¹ChemAxon
Polarizability48.62 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9227000000-c259d4d6d67759a19b0bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0uy0-9352004000-58e3193ad185b6fe337dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-001i-0090000000-3365a31a7af676baea32JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f7a-1967600000-1e162e52ac63a6ae6ab8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-2931000000-677f127d0a5543f2e091JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-7930000000-fe27500efea3bcb6a129JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0590300000-7855b15a18bfcca54799JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1390000000-bcca9edc7483bc87e0a6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9f-9370000000-11aa08c4b1c477f91b2fJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001122
KNApSAcK IDNot Available
Chemspider ID3336019
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4122814
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.