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Record Information
Version2.0
Created at2022-09-12 01:31:37 UTC
Updated at2022-09-12 01:31:37 UTC
NP-MRD IDNP0322641
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate
Description 3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate is found in Monochaetia dimorphospora.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC43H60O16
Average Mass832.9370 Da
Monoisotopic Mass832.38814 Da
IUPAC Name3-[(5-{2-[(2E,4E)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2Z,4E,8E,10Z)-7-hydroxytetradeca-2,4,8,10-tetraenoate
Traditional Name3-[(5-{2-[(2E,4E)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2Z,4E,8E,10Z)-7-hydroxytetradeca-2,4,8,10-tetraenoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C=C\C(=O)OCC(O)C1OC(OC2C(CO)OC(C(O)C2OC(=O)\C=C/C=C/CC(O)\C=C\C=C/CCC)C2=C(O)C=C(O)C=C2CO)C(O)C1O
InChI Identifier
InChI=1S/C43H60O16/c1-3-5-7-9-10-12-16-20-33(50)55-26-31(49)39-36(52)37(53)43(58-39)59-40-32(25-45)56-41(35-27(24-44)22-29(47)23-30(35)48)38(54)42(40)57-34(51)21-17-13-15-19-28(46)18-14-11-8-6-4-2/h8,10-18,20-23,28,31-32,36-49,52-54H,3-7,9,19,24-26H2,1-2H3/b11-8-,12-10+,15-13+,18-14+,20-16+,21-17-
InChI KeyPIUMRJOLAWVICO-RIWFTRCLSA-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
Monochaetia dimorphosporaLOTUS 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
logP4.14ChemAxon
pKa (Strongest Acidic)8.79ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area262.36 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity220.91 m³·mol⁻¹ChemAxon
Polarizability87.01 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]