Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:13:11 UTC
Updated at2024-09-11 23:13:11 UTC
NP-MRD IDNP0339719
Secondary Accession NumbersNone
Natural Product Identification
Common Namebehenate
DescriptionBehenate, also known as docosanoate or docosanoic acid, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Behenate is a weakly acidic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
CH3-[CH2]20-COO(-)ChEBI
DocosanoateChEBI
Docosanoic acidGenerator
Behenic acidGenerator
Chemical FormulaC22H43O2
Average Mass339.5850 Da
Monoisotopic Mass339.32685 Da
IUPAC Namedocosanoate
Traditional Namebehenate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1
InChI KeyUKMSUNONTOPOIO-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 very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very long-chain fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP9.5ALOGPS
logP8.92ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity115.53 m³·mol⁻¹ChemAxon
Polarizability46.77 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 IDFDB030687
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBehenic acid
METLIN IDNot Available
PubChem Compound5460660
PDB IDNot Available
ChEBI ID23858
Good Scents IDNot Available
References
General ReferencesNot Available