Np mrd loader

Record Information
Version2.0
Created at2024-09-11 01:52:41 UTC
Updated at2024-09-11 01:52:41 UTC
NP-MRD IDNP0335496
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-Linalool 3-(6''-malonylglucoside)
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H30O9
Average Mass402.4400 Da
Monoisotopic Mass402.18898 Da
IUPAC Name3-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acid
Traditional Name3-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C
InChI Identifier
InChI=1/C19H30O9/c1-5-19(4,8-6-7-11(2)3)28-18-17(25)16(24)15(23)12(27-18)10-26-14(22)9-13(20)21/h5,7,12,15-18,23-25H,1,6,8-10H2,2-4H3,(H,20,21)
InChI KeyCPXNGRILBNEVQL-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP1.21ChemAxon
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity98.12 m³·mol⁻¹ChemAxon
Polarizability41.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available