Np mrd loader

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Record Information
Version1.0
Created at2024-02-24 20:00:28 UTC
Updated at2024-04-19 10:11:32 UTC
NP-MRD IDNP0332571
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriacyl myo-inositol I3:22(i4,i4,n14)
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H50O9
Average Mass530.6990 Da
Monoisotopic Mass530.34548 Da
IUPAC Name(1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl tetradecanoate
Traditional Name(1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl tetradecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
InChI Identifier
InChI=1S/C28H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(29)35-24-22(31)21(30)23(32)25(36-27(33)18(2)3)26(24)37-28(34)19(4)5/h18-19,21-26,30-32H,6-17H2,1-5H3/t21-,22-,23+,24+,25-,26+/m1/s1
InChI KeyZHGFFHULNGWPKL-RMLCQDLPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[13C, ] NMR Spectrum (2D, 201 MHz, CD3CN, experimental)jonesar4@msu.eduNot AvailableNot Available2024-02-24View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 800 MHz, CD3CN, experimental)jonesar4@msu.eduNot AvailableNot Available2024-02-24View Spectrum
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
logP5.62ChemAxon
pKa (Strongest Acidic)12.56ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity136.87 m³·mol⁻¹ChemAxon
Polarizability60.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available