Np mrd loader

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Record Information
Version1.0
Created at2024-04-22 02:03:47 UTC
Updated at2024-04-28 18:20:47 UTC
NP-MRD IDNP0332812
Secondary Accession NumbersNone
Natural Product Identification
Common NamePullenvalene D
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC48H82N2O16
Average Mass943.1820 Da
Monoisotopic Mass942.56643 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]12CC[C@]3([H])OC(C)(C)[C@H](O[C@H]4O[C@H](COC)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)C[C@@]3(C)C1=CC[C@]2(C)[C@@H](C)CC[C@H]1O[C@@H](CC[C@]1(C)O[C@H]1O[C@H](COC)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(C)(C)O
InChI Identifier
InChI=1S/C48H82N2O16/c1-24(13-15-34-48(10,20-18-32(63-34)44(4,5)58)66-43-36(50-26(3)52)40(57)38(55)31(62-43)23-60-12)46(8)19-17-28-27(46)14-16-33-47(28,9)21-29(53)41(45(6,7)65-33)64-42-35(49-25(2)51)39(56)37(54)30(61-42)22-59-11/h17,24,27,29-43,53-58H,13-16,18-23H2,1-12H3,(H,49,51)(H,50,52)/t24-,27-,29-,30+,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,46+,47-,48-/m0/s1
InChI KeyQMGLVTSARTWBFB-WUYNINMPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)a.agampodidewa@uq.edu.auThe University of QueenslandAmila Agampodi Dewa2024-04-22View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)a.agampodidewa@uq.edu.auThe University of QueenslandAmila Agampodi Dewa2024-04-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)a.agampodidewa@uq.edu.auThe University of QueenslandAmila Agampodi Dewa2024-04-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)a.agampodidewa@uq.edu.auThe University of QueenslandAmila Agampodi Dewa2024-04-22View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)a.agampodidewa@uq.edu.auThe University of QueenslandAmila Agampodi Dewa2024-04-22View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)a.agampodidewa@uq.edu.auThe University of QueenslandAmila Agampodi Dewa2024-04-22View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. CMB-TN6F
      Not 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
External LinksNot Available
References
General References
  1. Dewa AA, Khalil ZG, Hussein WM, Jin S, Wang Y, Cruz-Morales P, Capon RJ: Pullenvalenes A-D: Nitric Oxide-Mediated Transcriptional Activation (NOMETA) Enables Discovery of Triterpene Aminoglycosides from Australian Termite Nest-Derived Fungi. J Nat Prod. 2024 Apr 4. doi: 10.1021/acs.jnatprod.3c01233. [PubMed:38575516 ]