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Record Information
Version1.0
Created at2022-09-05 21:40:03 UTC
Updated at2022-09-05 21:40:04 UTC
NP-MRD IDNP0220373
Secondary Accession NumbersNone
Natural Product Identification
Common Name(5z)-3-(2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl)-5-[(2e,4e)-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-7-methylnona-2,4,6-trien-8-yn-1-ylidene]furan-2-one
Description (5z)-3-(2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl)-5-[(2e,4e)-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-7-methylnona-2,4,6-trien-8-yn-1-ylidene]furan-2-one is found in Mytilus edulis.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC34H42O5
Average Mass530.7050 Da
Monoisotopic Mass530.30322 Da
IUPAC Name(5Z)-3-(2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl)-5-[(2E,4E)-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-7-methylnona-2,4,6-trien-8-yn-1-ylidene]-2,5-dihydrofuran-2-one
Traditional Name(5Z)-3-(2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl)-5-[(2E,4E)-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-7-methylnona-2,4,6-trien-8-yn-1-ylidene]furan-2-one
CAS Registry NumberNot Available
SMILES
CC(=C\C=C\C=C\C=C1/OC(=O)C(C=CC23OC2(C)CC(O)CC3(C)C)=C1)C#CC1=C(C)CC(O)CC1(C)C
InChI Identifier
InChI=1S/C34H42O5/c1-23(14-15-29-24(2)18-26(35)20-31(29,3)4)12-10-8-9-11-13-28-19-25(30(37)38-28)16-17-34-32(5,6)21-27(36)22-33(34,7)39-34/h8-13,16-17,19,26-27,35-36H,18,20-22H2,1-7H3/b10-8+,11-9+,17-16?,23-12?,28-13-
InChI KeyWQEFVLKBIJIISG-AWYDGTGXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mytilus edulisLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP5.1ChemAxon
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.29 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity162.8 m³·mol⁻¹ChemAxon
Polarizability62.88 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]