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Record Information
Version2.0
Created at2022-09-12 06:45:48 UTC
Updated at2022-09-12 06:45:49 UTC
NP-MRD IDNP0325762
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6r)-2-{[(2r,3s,5r)-5-[(1e)-2,6-dimethylhepta-1,5-dien-1-yl]-3-hydroxy-3-methyloxolan-2-yl]methyl}-3,6-dihydroxycyclohex-2-en-1-one
Description (6r)-2-{[(2r,3s,5r)-5-[(1e)-2,6-dimethylhepta-1,5-dien-1-yl]-3-hydroxy-3-methyloxolan-2-yl]methyl}-3,6-dihydroxycyclohex-2-en-1-one is found in Alternaria citri.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H32O5
Average Mass364.4820 Da
Monoisotopic Mass364.22497 Da
IUPAC Name(6R)-2-{[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-3-hydroxy-3-methyloxolan-2-yl]methyl}-3,6-dihydroxycyclohex-2-en-1-one
Traditional Name(6R)-2-{[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-3-hydroxy-3-methyloxolan-2-yl]methyl}-3,6-dihydroxycyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\[C@H]1C[C@](C)(O)[C@@H](CC2=C(O)CC[C@@H](O)C2=O)O1
InChI Identifier
InChI=1S/C21H32O5/c1-13(2)6-5-7-14(3)10-15-12-21(4,25)19(26-15)11-16-17(22)8-9-18(23)20(16)24/h6,10,15,18-19,22-23,25H,5,7-9,11-12H2,1-4H3/b14-10+/t15-,18+,19+,21-/m0/s1
InChI KeyXGLAPBBTLVEMKF-WRHGBYEFSA-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
Alternaria citriLOTUS 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
logP2.51ChemAxon
pKa (Strongest Acidic)5.87ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity104.28 m³·mol⁻¹ChemAxon
Polarizability40.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]