Np mrd loader

Record Information
Version2.0
Created at2024-09-09 21:34:14 UTC
Updated at2024-09-09 21:34:14 UTC
NP-MRD IDNP0333989
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolysorbate 80
DescriptionEmulsifier, surfactant in production of coarse cryst. NaCl, stabiliser, wetting agent in poultry scalds, colour diluent, flavour Polysorbate 80 is a nonionic surfactant and emulsifier derived from polyethoxylated sorbitan and oleic acid, and is often used in foods. Polysorbate 80 is a viscous, water-soluble yellow liquid.
Structure
Thumb
Synonyms
ValueSource
Polysorbic acid 80Generator
20, PolysorbateMeSH
85, TweenMeSH
Derivatives, sorbitanMeSH
PSMLMeSH
Polysorbate 80MeSH
Tween 81MeSH
80, TweenMeSH
81, TweenMeSH
Monolaurate, polyoxyethylene sorbitanMeSH
Tween 60MeSH
Tween 85MeSH
TweensMeSH
20, TweenMeSH
60, TweenMeSH
Polyoxyethylene sorbitan monolaurateMeSH
Sorbitan derivativesMeSH
Sorbitan monolaurate, polyoxyethyleneMeSH
80, PolysorbateMeSH
Tween 20MeSH
Tween 80MeSH
Polysorbate 20MeSH
PolysorbatesMeSH
Chemical FormulaC26H50O10
Average Mass522.6760 Da
Monoisotopic Mass522.34040 Da
IUPAC Name2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate
Traditional Name2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate
CAS Registry NumberNot Available
SMILES
[H]C(COCCOC(=O)CCCCCCCCCCC)(OCCO)[C@@]1([H])OCC([H])(OCCO)[C@@]1([H])OCCO
InChI Identifier
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23?,25-,26-/m1/s1
InChI KeyHMFKFHLTUCJZJO-HHVQYONYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
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
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP2.75ALOGPS
logP2.39ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)14.64ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area133.14 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity134.25 m³·mol⁻¹ChemAxon
Polarizability60.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016183
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPolysorbate 80
METLIN IDNot Available
PubChem Compound86289077
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available