Np mrd loader

Record Information
Version2.0
Created at2022-03-17 19:56:26 UTC
Updated at2022-03-17 19:56:26 UTC
NP-MRD IDNP0046338
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrihydroxystearic acid
DescriptionTrihydroxystearic acid 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. Trihydroxystearic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
TrihydroxystearateGenerator
Chemical FormulaC18H36O5
Average Mass332.4810 Da
Monoisotopic Mass332.25627 Da
IUPAC Name2,2,3-trihydroxyoctadecanoic acid
Traditional Name2,2,3-trihydroxyoctadecanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(O)C(O)(O)C(O)=O
InChI Identifier
InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(22,23)17(20)21/h16,19,22-23H,2-15H2,1H3,(H,20,21)
InChI KeyUFNQGWYXYWLWMU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arachis hypogaeaFooDB
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
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Alpha-hydroxy acid
  • Monosaccharide
  • Hydroxy acid
  • Secondary alcohol
  • Carbonyl hydrate
  • Polyol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • 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
logP4.52ALOGPS
logP5.16ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.35ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity90.68 m³·mol⁻¹ChemAxon
Polarizability40.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004053
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound147011
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available