Np mrd loader

Record Information
Version2.0
Created at2024-09-11 07:31:51 UTC
Updated at2024-09-11 07:31:52 UTC
NP-MRD IDNP0336714
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium octadecanoate
DescriptionSodium octadecanoate, also known as sodium stearate or stearate, sodium salt, 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. Sodium octadecanoate was first documented in 2015 (PMID: 25863631). Sodium octadecanoate is a weakly acidic compound (based on its pKa) (PMID: 26353638) (PMID: 26365307) (PMID: 26907546).
Structure
Thumb
Synonyms
ValueSource
Octadecanoic acid, sodium saltChEBI
Sodium stearateChEBI
Stearic acid, sodium saltChEBI
Octadecanoate, sodium saltGenerator
Sodium stearic acidGenerator
Stearate, sodium saltGenerator
Sodium octadecanoic acidGenerator
Chemical FormulaC18H35NaO2
Average Mass306.4591 Da
Monoisotopic Mass306.25348 Da
IUPAC Namesodium octadecanoate
Traditional Namesodium n-octadecanoate
CAS Registry NumberNot Available
SMILES
[Na+].CCCCCCCCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1
InChI KeyRYYKJJJTJZKILX-UHFFFAOYSA-M
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 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
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP8.18ALOGPS
logP7.15ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity97.12 m³·mol⁻¹ChemAxon
Polarizability38.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011514
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_stearate
METLIN IDNot Available
PubChem Compound13194
PDB IDNot Available
ChEBI ID132109
Good Scents IDNot Available
References
General References
  1. Sun T, Hao WT, Li JR, Dong ZJ, Wu CL: Preservation properties of in situ modified CaCO3-chitosan composite coatings. Food Chem. 2015 Sep 15;183:217-26. doi: 10.1016/j.foodchem.2015.03.036. Epub 2015 Mar 17. [PubMed:25863631 ]
  2. Xu L, Tang Z, Xu J, Zhang J, Du J, Li N: The Surface Modification and Antimicrobial Activity of Basic Magnesium Hypochlorite Nanoparticles. J Nanosci Nanotechnol. 2015 Feb;15(2):1229-35. doi: 10.1166/jnn.2015.8909. [PubMed:26353638 ]
  3. Li J, Wu R, Jing Z, Yan L, Zha F, Lei Z: One-step spray-coating process for the fabrication of colorful superhydrophobic coatings with excellent corrosion resistance. Langmuir. 2015 Oct 6;31(39):10702-7. doi: 10.1021/acs.langmuir.5b02734. Epub 2015 Sep 30. [PubMed:26365307 ]
  4. Zhang Y, Kong W, An P, He S, Liu X: CO2/pH-Controllable Viscoelastic Nanostructured Fluid Based on Stearic Acid Soap and Bola-Type Quaternary Ammonium Salt. Langmuir. 2016 Mar 15;32(10):2311-20. doi: 10.1021/acs.langmuir.5b04459. Epub 2016 Mar 2. [PubMed:26907546 ]