Np mrd loader

Record Information
Version2.0
Created at2021-06-19 19:35:44 UTC
Updated at2021-06-29 23:53:33 UTC
NP-MRD IDNP0027436
Secondary Accession NumbersNone
Natural Product Identification
Common Nameprotoceratin II
Provided ByJEOL DatabaseJEOL Logo
Description protoceratin II is found in Protoceratium cf. reticulatum. protoceratin II was first documented in 2004 (Konishi, M., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC66H98Na2O29S2
Average Mass1465.5800 Da
Monoisotopic Mass1464.54306 Da
IUPAC Namedisodium (1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33R,34R,35S,37S,40R,42R,44S,46R,48S)-34-{[(2S,3S,4R,5R)-5-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl sulfate
Traditional Namedisodium (1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33R,34R,35S,37S,40R,42R,44S,46R,48S)-34-{[(2S,3S,4R,5R)-5-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl sulfate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@]4([H])O[C@@]5([H])[C@@]([H])(O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([H])O[C@]%10([H])C([H])([H])[C@]%11([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]%11([H])O[C@@]%10([H])C([H])([H])[C@@]9([H])O[C@@]8([H])C([H])([H])C([H])([H])[C@]7(O[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@]([H])(C(=C([H])[H])C([H])([H])[C@]5([H])O[C@]34C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C66H100O29S2.2Na/c1-10-12-31(2)13-17-62(5,72)58-33(4)21-42-41(87-58)27-51-66(9,93-42)59(91-61-55(71)53(69)47(89-61)30-79-60-54(70)52(68)46(29-67)88-60)57-45(86-51)25-44-56(90-57)32(3)14-18-64(7)49(85-44)28-48-65(8,95-64)19-15-34-35(84-48)22-37-36(81-34)23-38-39(82-37)24-43-40(83-38)26-50(94-97(76,77)78)63(6,92-43)16-11-20-80-96(73,74)75;;/h10,13,17,32,34-61,67-72H,1-2,4,11-12,14-16,18-30H2,3,5-9H3,(H,73,74,75)(H,76,77,78);;/q;2*+1/p-2/b17-13+;;/t32-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48-,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62+,63+,64-,65+,66-;;/m0../s1
InChI KeyGHSGVMFYCLAWTL-HHGVDZDQSA-L
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Protoceratium cf. reticulatumJEOL database
    • Konishi, M., et al, J. Nat. Prod. 67, 1309 (2004)
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
logP1.9ALOGPS
logP-2.1ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area392.69 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity330.9 m³·mol⁻¹ChemAxon
Polarizability148.8 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Konishi, M., et al. (2004). Konishi, M., et al, J. Nat. Prod. 67, 1309 (2004). J. Nat. Prod..