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Record Information
Version2.0
Created at2021-06-21 00:20:41 UTC
Updated at2021-06-30 00:18:02 UTC
NP-MRD IDNP0042766
Secondary Accession NumbersNone
Natural Product Identification
Common NameMBJ-0040
Provided ByJEOL DatabaseJEOL Logo
Description MBJ-0040 is found in Chaetomium sp. f24230. MBJ-0040 was first documented in 2013 (Kawahara, T., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC41H44N2O8
Average Mass692.8090 Da
Monoisotopic Mass692.30977 Da
IUPAC Name(1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-[(1H-indol-3-yl)methyl]-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.0^{2,21}.0^{4,8}.0^{4,12}.0^{23,28}]nonacosa-10,13,17,23(28),24,26-hexaene-3,5,20-trione
Traditional Name(1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.0^{2,21}.0^{4,8}.0^{4,12}.0^{23,28}]nonacosa-10,13,17,23(28),24,26-hexaene-3,5,20-trione
CAS Registry NumberNot Available
SMILES
[H]OC1=C(O[H])C(O[H])=C(C2=C1[C@]1([H])O[C@@]2([H])[C@@]2([H])C(=O)[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])\[C@@]3([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(N([H])C(=O)[C@@]34C(=O)[C@]12[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C41H44N2O8/c1-17-9-8-10-23-14-18(2)20(4)31-26(15-22-16-42-25-12-7-6-11-24(22)25)43-40(50)41(23,31)39(49)30-29(34(46)32(44)19(3)13-17)37-27-21(5)33(45)36(48)35(47)28(27)38(30)51-37/h6-8,10-14,16-17,20,23,26,29-32,37-38,42,44-45,47-48H,9,15H2,1-5H3,(H,43,50)/b10-8+,19-13-/t17-,20-,23+,26+,29-,30+,31+,32-,37-,38+,41+/m1/s1
InChI KeyOPGBISCAYSTCSJ-RUZDOQEDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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, 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, 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, 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
Chaetomium sp. f24230JEOL database
    • Kawahara, T., et. al, J. Antibiotics, 66, 727 (2013)
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
logP4.76ALOGPS
logP5.6ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)8.85ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area169.18 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity193.85 m³·mol⁻¹ChemAxon
Polarizability74.53 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Kawahara, T., et al. (2013). Kawahara, T., et. al, J. Antibiotics, 66, 727 (2013). J. Antibiotics.