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Showing NP-Card for Acetoxytongalide C (NP0331386)

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Record Information
Version2.0
Created at2022-12-23 08:35:09 UTC
Updated at2024-09-03 04:15:37 UTC
NP-MRD IDNP0331386
Natural Product DOIhttps://doi.org/10.57994/0334
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetoxytongalide C
Description Acetoxytongalide C was first documented in 2022 (PMID: 35771948).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331386 (Acetoxytongalide C)


  Mrv1652312232209352D          

 18 18  0  0  1  0            999 V2000
   -1.9862   -4.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -3.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2486   -2.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -4.0828    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -4.6808    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -5.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -5.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
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3D MOL for NP0331386 (Acetoxytongalide C)

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3D SDF for NP0331386 (Acetoxytongalide C)

  Mrv1652312232209352D          

 18 18  0  0  1  0            999 V2000
   -1.9862   -4.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -3.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2486   -2.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -4.0828    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -4.6808    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -5.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -5.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H](OC(C)=O)C1=C(Br)C(O)(CI)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BrIO5/c1-3-4-7(17-6(2)14)8-9(12)11(16,5-13)18-10(8)15/h7,16H,3-5H2,1-2H3/t7-,11?/m1/s1

> <INCHI_KEY>
WQMOEWNETYQPFN-DKSCNQEISA-N

> <FORMULA>
C11H14BrIO5

> <MOLECULAR_WEIGHT>
433.036

> <EXACT_MASS>
431.90693

$$$$

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3D-SDF for NP0331386 (Acetoxytongalide C)
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PDB for NP0331386 (Acetoxytongalide C)
HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  O   UNK     0      -3.708  -7.621   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.243  -8.097   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.997  -7.192   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.997  -5.652   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.331  -4.882   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.331  -3.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.664  -2.572   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.997  -2.572   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.337  -4.882   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.337  -3.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.670  -2.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.249  -8.097   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0       1.713  -7.621   0.000  0.00  0.00          Br+0
HETATM   14  C   UNK     0      -0.227  -9.562   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.279  -9.882   0.000  0.00  0.00           C+0
HETATM   16  I   UNK     0       2.310  -8.737   0.000  0.00  0.00           I+0
HETATM   17  O   UNK     0      -0.388 -11.093   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.767  -9.562   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17   18                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   14    2                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0331386 (Acetoxytongalide C)
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SMILES for NP0331386 (Acetoxytongalide C)
CCC[C@@H](OC(C)=O)C1=C(Br)C(O)(CI)OC1=O
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INCHI for NP0331386 (Acetoxytongalide C)
InChI=1S/C11H14BrIO5/c1-3-4-7(17-6(2)14)8-9(12)11(16,5-13)18-10(8)15/h7,16H,3-5H2,1-2H3/t7-,11?/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H14BrIO5
Average Mass433.0360 Da
Monoisotopic Mass431.90693 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCC[C@@H](OC(C)=O)C1=C(Br)C(O)(CI)OC1=O
InChI Identifier
InChI=1S/C11H14BrIO5/c1-3-4-7(17-6(2)14)8-9(12)11(16,5-13)18-10(8)15/h7,16H,3-5H2,1-2H3/t7-,11?/m1/s1
InChI KeyWQMOEWNETYQPFN-DKSCNQEISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)joe_bracegirdle@live.comNot AvailableNot Available2022-12-23View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)joe_bracegirdle@live.comNot AvailableNot Available2022-12-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)joe_bracegirdle@live.comNot AvailableNot Available2022-12-23View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)joe_bracegirdle@live.comNot AvailableNot Available2022-12-23View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)joe_bracegirdle@live.comNot AvailableNot Available2022-12-23View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Moorena sp.
      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. DOI: 10.1021/acs.jnatprod.2c00344
  2. PMID: 35771948