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Showing NP-Card for Tongalide B (NP0331385)

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Record Information
Version2.0
Created at2022-12-23 08:34:51 UTC
Updated at2024-09-03 04:15:37 UTC
NP-MRD IDNP0331385
Natural Product DOIhttps://doi.org/10.57994/0333
Secondary Accession NumbersNone
Natural Product Identification
Common NameTongalide B
Description Tongalide B was first documented in 2022 (PMID: 35771948).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331385 (Tongalide B)


  Mrv1652312232209342D          

 15 15  0  0  1  0            999 V2000
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
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3D MOL for NP0331385 (Tongalide B)

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3D SDF for NP0331385 (Tongalide B)

  Mrv1652312232209342D          

 15 15  0  0  1  0            999 V2000
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331385

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12Br2O4/c1-2-3-5(12)6-7(11)9(14,4-10)15-8(6)13/h5,12,14H,2-4H2,1H3/t5-,9?/m1/s1

> <INCHI_KEY>
NEYRDFQTIDVWSS-RRPHZQQHSA-N

> <FORMULA>
C9H12Br2O4

> <MOLECULAR_WEIGHT>
343.999

> <EXACT_MASS>
341.910235

$$$$

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3D-SDF for NP0331385 (Tongalide B)
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PDB for NP0331385 (Tongalide B)
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       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      -1.651   1.651   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0      -1.477   2.904   0.000  0.00  0.00          Br+0
HETATM   14  O   UNK     0       2.090   3.224   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14   15                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   11    2                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0331385 (Tongalide B)
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SMILES for NP0331385 (Tongalide B)
CCC[C@@H](O)C1=C(Br)C(O)(CBr)OC1=O
Download
INCHI for NP0331385 (Tongalide B)
InChI=1S/C9H12Br2O4/c1-2-3-5(12)6-7(11)9(14,4-10)15-8(6)13/h5,12,14H,2-4H2,1H3/t5-,9?/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H12Br2O4
Average Mass343.9990 Da
Monoisotopic Mass341.91024 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCC[C@@H](O)C1=C(Br)C(O)(CBr)OC1=O
InChI Identifier
InChI=1S/C9H12Br2O4/c1-2-3-5(12)6-7(11)9(14,4-10)15-8(6)13/h5,12,14H,2-4H2,1H3/t5-,9?/m1/s1
InChI KeyNEYRDFQTIDVWSS-RRPHZQQHSA-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
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 ReferencesNot Available