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Record Information
Version2.0
Created at2021-06-21 00:27:13 UTC
Updated at2021-06-30 00:18:17 UTC
NP-MRD IDNP0042907
Secondary Accession NumbersNone
Natural Product Identification
Common Nametomoroside B
Provided ByJEOL DatabaseJEOL Logo
Description tomoroside B is found in Helichrysum zivojinii. tomoroside B was first documented in 2014 (Aljancic, I.S., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC43H44O20
Average Mass880.8050 Da
Monoisotopic Mass880.24259 Da
IUPAC Name(2E)-1-[3-({2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}methyl)-2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Traditional Name(2E)-1-[3-({2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}methyl)-2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C2=C(O[H])C(C(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C43H44O20/c44-16-30-36(54)38(56)40(58)42(62-30)60-28-14-26(50)22(34(52)32(28)24(48)11-5-18-1-7-20(46)8-2-18)13-23-27(51)15-29(61-43-41(59)39(57)37(55)31(17-45)63-43)33(35(23)53)25(49)12-6-19-3-9-21(47)10-4-19/h1-12,14-15,30-31,36-47,50-59H,13,16-17H2/b11-5+,12-6+/t30-,31-,36-,37-,38+,39+,40-,41-,42-,43-/m1/s1
InChI KeyWRCCGUUBNDFVJJ-YWBBEFJASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Helichrysum zivojiniiJEOL database
    • Aljancic, I.S., et al., Phytochem. 98, 190 (2014)
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
logP1.74ALOGPS
logP2.23ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)5.01ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area354.28 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity217.57 m³·mol⁻¹ChemAxon
Polarizability88.9 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Aljancic, I.S., et al. (2014). Aljancic, I.S., et al., Phytochem. 98, 190 (2014). Phytochem..