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Showing NP-Card for Kitaniitetronin G (NP0331548)

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Record Information
Version1.0
Created at2023-03-17 17:44:47 UTC
Updated at2024-04-19 09:45:21 UTC
NP-MRD IDNP0331548
Secondary Accession NumbersNone
Natural Product Identification
Common NameKitaniitetronin G
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331548 (Kitaniitetronin G)


  Mrv1652303172318442D          

 15 16  0  0  1  0            999 V2000
    2.0367   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
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3D MOL for NP0331548 (Kitaniitetronin G)

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3D SDF for NP0331548 (Kitaniitetronin G)

  Mrv1652303172318442D          

 15 16  0  0  1  0            999 V2000
    2.0367   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1OC(=O)C(CC2=CC=CC=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O3/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3/t8-/m1/s1

> <INCHI_KEY>
GWGFYFTYDQLPPB-MRVPVSSYSA-N

> <FORMULA>
C12H12O3

> <MOLECULAR_WEIGHT>
204.225

> <EXACT_MASS>
204.078644246

$$$$

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3D-SDF for NP0331548 (Kitaniitetronin G)
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PDB for NP0331548 (Kitaniitetronin G)
HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  O   UNK     0       3.802  -0.885   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.572  -4.795   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.916  -0.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3   14                                                       
CONECT    6    2    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    6    5   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0331548 (Kitaniitetronin G)
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SMILES for NP0331548 (Kitaniitetronin G)
C[C@H]1OC(=O)C(CC2=CC=CC=C2)=C1O
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INCHI for NP0331548 (Kitaniitetronin G)
InChI=1S/C12H12O3/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3/t8-/m1/s1
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SynonymsNot Available
Chemical FormulaC12H12O3
Average Mass204.2250 Da
Monoisotopic Mass204.07864 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@H]1OC(=O)C(CC2=CC=CC=C2)=C1O
InChI Identifier
InChI=1S/C12H12O3/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3/t8-/m1/s1
InChI KeyGWGFYFTYDQLPPB-MRVPVSSYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)littlesweet@sjtu.edu.cnNot AvailableNot Available2023-03-17View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)littlesweet@sjtu.edu.cnNot AvailableNot Available2023-03-17View Spectrum
1D NMR13C NMR Spectrum (1D, 150.92 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600.13 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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