Np mrd loader

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Record Information
Version1.0
Created at2024-03-06 20:00:50 UTC
Updated at2024-05-02 18:16:31 UTC
NP-MRD IDNP0332597
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcremoside E
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H44O10
Average Mass552.6610 Da
Monoisotopic Mass552.29345 Da
IUPAC Name(2R,3E)-1-[(2R,3S,5S)-3-hydroxy-3-methyl-5-(2-methylprop-1-en-1-yl)oxolan-2-yl]-3-methyl-5-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}pent-3-en-2-yl 2-phenylacetate
Traditional Name(2R,3E)-1-[(2R,3S,5S)-3-hydroxy-3-methyl-5-(2-methylprop-1-en-1-yl)oxolan-2-yl]-3-methyl-5-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}pent-3-en-2-yl 2-phenylacetate
CAS Registry NumberNot Available
SMILES
CC(C)=C[C@@H]1C[C@](C)(O)[C@@H](C[C@@H](OC(=O)CC2=CC=CC=C2)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)O1
InChI Identifier
InChI=1S/C29H44O10/c1-18(2)12-21-15-29(4,36)25(38-21)14-24(39-26(34)13-20-8-6-5-7-9-20)19(3)10-11-37-28(23(33)17-31)27(35)22(32)16-30/h5-10,12,21-25,27-28,30-33,35-36H,11,13-17H2,1-4H3/b19-10+/t21-,22-,23-,24-,25-,27-,28-,29+/m1/s1
InChI KeyJEJAPXZMDYFHHE-KHYNPTSASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)ganml@imb.pumc.edu.cnInstitute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical CollegeMaoluo Gan2024-05-02View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)ganml@imb.pumc.edu.cnInstitute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical CollegeMaoluo Gan2024-05-02View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. IMB18-086
      Not Available
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
logP0.36ChemAxon
pKa (Strongest Acidic)12.72ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area166.14 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity145.46 m³·mol⁻¹ChemAxon
Polarizability59.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available