Np mrd loader

Record Information
Version1.0
Created at2024-02-15 23:15:10 UTC
Updated at2024-04-19 10:11:16 UTC
NP-MRD IDNP0332515
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriacyl arabinosyl myo-inositol AI3:16(i4,i4,i8)
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H46O13
Average Mass578.6520 Da
Monoisotopic Mass578.29384 Da
IUPAC Name(1S,2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis[(2-methylpropanoyl)oxy]-2-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl 6-methylheptanoate
Traditional Name(1S,2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis[(2-methylpropanoyl)oxy]-2-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl 6-methylheptanoate
CAS Registry NumberNot Available
SMILES
CC(C)CCCCC(=O)O[C@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
InChI Identifier
InChI=1S/C27H46O13/c1-12(2)9-7-8-10-16(29)37-23-22(40-27-20(33)17(30)15(28)11-36-27)19(32)18(31)21(38-25(34)13(3)4)24(23)39-26(35)14(5)6/h12-15,17-24,27-28,30-33H,7-11H2,1-6H3/t15-,17-,18-,19-,20+,21+,22+,23-,24+,27-/m0/s1
InChI KeyLLNCXHBBKCPKDQ-ZPDJPJEFSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CDCL3, 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
logP1.65ChemAxon
pKa (Strongest Acidic)12.12ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area198.51 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity135.66 m³·mol⁻¹ChemAxon
Polarizability60.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available