Np mrd loader

Record Information
Version2.0
Created at2021-06-19 17:21:02 UTC
Updated at2021-06-29 23:49:55 UTC
NP-MRD IDNP0025162
Secondary Accession NumbersNone
Natural Product Identification
Common Namegomadalactone A
Provided ByJEOL DatabaseJEOL Logo
Description gomadalactone A is found in Anoplophora malasiaca. gomadalactone A was first documented in 2007 (Yasui, H., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H24O5
Average Mass302.3890 Da
Monoisotopic Mass302.22170 Da
IUPAC Name(3R,3aS,6aS)-3a-hydroxy-3-[(3E)-7-hydroxy-4-methyl(1-11C,2-12C)hept-3-en-1-yl]-6-(10C)methyl-3-(9C)methyl-1H,3H,3aH,4H,6aH-cyclopenta[c]furan-1,4-dione
Traditional Name(3R,3aS,6aS)-3a-hydroxy-3-[(3E)-7-hydroxy-4-methyl(1-11C,2-12C)hept-3-en-1-yl]-6-(10C)methyl-3-(9C)methyl-6aH-cyclopenta[c]furan-1,4-dione
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])C([H])([H])C([H])([H])C(=C(/[H])[12C]([H])([H])[11C]([H])([H])[C@]1(OC(=O)[C@@]2([H])C(=C([H])C(=O)[C@@]12O[H])[10C]([H])([H])[H])[9C]([H])([H])[H])\C([H])([H])[H]
InChI Identifier
InChI=1S/C17H24O5/c1-11(7-5-9-18)6-4-8-16(3)17(21)13(19)10-12(2)14(17)15(20)22-16/h6,10,14,18,21H,4-5,7-9H2,1-3H3/b11-6+/t14-,16-,17+/m1/s1/i2-2,3-3,4+0,8-1
InChI KeyJJJPJGVQMLYESL-RJPWVXEYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OH, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anoplophora chinensisJEOL database
    • Yasui, H., et al, Tetrahedron Letts. 48, 2395 (2007)
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
logP1.35ALOGPS
logP1.73ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity83.28 m³·mol⁻¹ChemAxon
Polarizability32.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Yasui, H., et al. (2007). Yasui, H., et al, Tetrahedron Letts. 48, 2395 (2007). Tetrahedron Lett.