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Showing NP-Card for Columbamide K (NP0331420)

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Record Information
Version1.0
Created at2022-12-24 04:00:29 UTC
Updated at2024-05-14 00:40:34 UTC
NP-MRD IDNP0331420
Secondary Accession NumbersNone
Natural Product Identification
Common NameColumbamide K
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331420 (Columbamide K)

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3D MOL for NP0331420 (Columbamide K)
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3D SDF for NP0331420 (Columbamide K)
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3D-SDF for NP0331420 (Columbamide K)
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PDB for NP0331420 (Columbamide K)
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3D PDB for NP0331420 (Columbamide K)
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SMILES for NP0331420 (Columbamide K)
CCCCCC[C@@H](Cl)CCCC\C=C\CCC(=O)N(C)[C@@H](COC)COC(C)=O
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INCHI for NP0331420 (Columbamide K)
InChI=1S/C23H42ClNO4/c1-5-6-7-12-15-21(24)16-13-10-8-9-11-14-17-23(27)25(3)22(18-28-4)19-29-20(2)26/h9,11,21-22H,5-8,10,12-19H2,1-4H3/b11-9+/t21-,22+/m1/s1
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SynonymsNot Available
Chemical FormulaC23H42ClNO4
Average Mass432.0400 Da
Monoisotopic Mass431.28024 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCCCC[C@@H](Cl)CCCC\C=C\CCC(=O)N(C)[C@@H](COC)COC(C)=O
InChI Identifier
InChI=1S/C23H42ClNO4/c1-5-6-7-12-15-21(24)16-13-10-8-9-11-14-17-23(27)25(3)22(18-28-4)19-29-20(2)26/h9,11,21-22H,5-8,10,12-19H2,1-4H3/b11-9+/t21-,22+/m1/s1
InChI KeyKAPUMHJEPHWIEX-WFYYTSRXSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
H2BC NMR[1H, 13C] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)raphael.reher@pharmazie.uni-marburg.deNot AvailableNot Available2024-05-12View Spectrum
FAILED_TO_DETECT NMR[1H, 13C] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)raphael.reher@pharmazie.uni-marburg.deNot AvailableNot Available2024-05-12View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)raphael.reher@pharmazie.uni-marburg.deNot AvailableNot Available2024-05-12View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)raphael.reher@pharmazie.uni-marburg.deNot AvailableNot Available2024-05-12View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)raphael.reher@pharmazie.uni-marburg.deNot AvailableNot Available2024-05-12View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)raphael.reher@pharmazie.uni-marburg.deNot AvailableNot Available2024-05-12View Spectrum
1D NMR1H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)raphael.reher@pharmazie.uni-marburg.deNot AvailableNot Available2024-05-12View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
bouillonii PNG5-198
      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. Taton A, Rohrer S, Diaz B, Reher R, Caraballo Rodriguez AM, Pierce ML, Dorrestein PC, Gerwick L, Gerwick WH, Golden JW: Heterologous Expression in Anabaena of the Columbamide Pathway from the Cyanobacterium Moorena bouillonii and Production of New Analogs. ACS Chem Biol. 2022 Jul 15;17(7):1910-1923. doi: 10.1021/acschembio.2c00347. Epub  2022 Jun 27. [PubMed:35761435  ]