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Record Information
Version2.0
Created at2022-09-08 02:39:37 UTC
Updated at2022-09-08 02:39:37 UTC
NP-MRD IDNP0260475
Secondary Accession NumbersNone
Natural Product Identification
Common Nameclavulolactone iii
DescriptionClavulolactone iii belongs to the class of organic compounds known as clavulones and derivatives. These are ester derivatives of prostanoids. Thus, clavulolactone III is considered to be an eicosanoid. clavulolactone iii is found in Clavularia viridis. Based on a literature review very few articles have been published on Clavulolactone iii.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H28O5
Average Mass372.4610 Da
Monoisotopic Mass372.19367 Da
IUPAC Name(1S,5Z)-1-[(2Z)-oct-2-en-1-yl]-4-oxo-5-[(2E)-3-[(2R)-5-oxooxolan-2-yl]prop-2-en-1-ylidene]cyclopent-2-en-1-yl acetate
Traditional Nameclavulolactone III
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C/C=C/[C@H]1CCC(=O)O1
InChI Identifier
InChI=1S/C22H28O5/c1-3-4-5-6-7-8-15-22(27-17(2)23)16-14-20(24)19(22)11-9-10-18-12-13-21(25)26-18/h7-11,14,16,18H,3-6,12-13,15H2,1-2H3/b8-7-,10-9+,19-11+/t18-,22-/m0/s1
InChI KeyHSBZTFDKHKMFDC-PLWPPGCESA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Clavularia viridisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as clavulones and derivatives. These are ester derivatives of prostanoids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentClavulones and derivatives
Alternative Parents
Substituents
  • Clavulone
  • Fatty alcohol ester
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Cyclic ketone
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • 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
logP4.33ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.67 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity107 m³·mol⁻¹ChemAxon
Polarizability41.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4446352
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283231
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]