Np mrd loader

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Record Information
Version1.0
Created at2024-02-24 20:06:11 UTC
Updated at2024-04-19 10:11:33 UTC
NP-MRD IDNP0332572
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriacyl myo-inositol I3:22(i4,i4,(3R)-OH-n14)
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H50O10
Average Mass546.6980 Da
Monoisotopic Mass546.34040 Da
IUPAC Name(1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl (3R)-3-hydroxytetradecanoate
Traditional Name(1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl (3R)-3-hydroxytetradecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC[C@@H](O)CC(=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/C28H50O10/c1-6-7-8-9-10-11-12-13-14-15-19(29)16-20(30)36-24-22(32)21(31)23(33)25(37-27(34)17(2)3)26(24)38-28(35)18(4)5/h17-19,21-26,29,31-33H,6-16H2,1-5H3/t19-,21-,22-,23+,24+,25-,26+/m1/s1
InChI KeyKJJFWJBFXVGTFN-ARLPEISOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CD3CN, experimental)jonesar4@msu.eduNot AvailableNot Available2024-02-24View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 126 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
logP4.39ChemAxon
pKa (Strongest Acidic)12.56ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area159.82 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity138.39 m³·mol⁻¹ChemAxon
Polarizability61.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available