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Record Information
Version1.0
Created at2022-09-05 22:08:27 UTC
Updated at2022-09-05 22:08:27 UTC
NP-MRD IDNP0220741
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxy-9-methyldocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Description 6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxy-9-methyldocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid is found in Penares sollasi.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC42H71NO17
Average Mass862.0200 Da
Monoisotopic Mass861.47220 Da
IUPAC Name6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxy-9-methyldocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxy-9-methyldocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(CCCCCCCCCCCC\C(O)=C1/C(=O)C(CC(O)=O)N(C)C1=O)CCCCCCCCOC1OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C42H71NO17/c1-25(19-15-11-7-5-3-4-6-8-13-17-21-27(45)30-31(48)26(23-29(46)47)43(2)39(30)54)20-16-12-9-10-14-18-22-57-41-36(53)34(51)37(38(60-41)40(55)56)59-42-35(52)33(50)32(49)28(24-44)58-42/h25-26,28,32-38,41-42,44-45,49-53H,3-24H2,1-2H3,(H,46,47)(H,55,56)/b30-27-
InChI KeyUIDZHDZHHBGSAV-IKPAITLHSA-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
Penares sollasiLOTUS 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
logP3.8ChemAxon
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area290.51 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity213.41 m³·mol⁻¹ChemAxon
Polarizability95.81 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]