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Record Information
Version2.0
Created at2022-09-08 06:02:45 UTC
Updated at2022-09-08 06:02:46 UTC
NP-MRD IDNP0263002
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-oxacycloheptacosane-2,23-dione
Description22-Keto-26-hexacosanolide belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Thus, 22-keto-26-hexacosanolide is considered to be a fatty ester lipid molecule. 1-oxacycloheptacosane-2,23-dione is found in Pseudacanthotermes spiniger. 22-Keto-26-hexacosanolide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H48O3
Average Mass408.6670 Da
Monoisotopic Mass408.36035 Da
IUPAC Name1-oxacycloheptacosane-2,23-dione
Traditional Name1-oxacycloheptacosane-2,23-dione
CAS Registry NumberNot Available
SMILES
O=C1CCCCCCCCCCCCCCCCCCCCC(=O)OCCCC1
InChI Identifier
InChI=1S/C26H48O3/c27-25-21-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-26(28)29-24-20-19-22-25/h1-24H2
InChI KeyZBDDNIFFGBJABU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pseudacanthotermes spinigerLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Cyclic ketone
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP8.64ALOGPS
logP8.75ChemAxon
logS-7ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity122.17 m³·mol⁻¹ChemAxon
Polarizability51.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56936052
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]