Np mrd loader

Showing NP-Card for polycerasoidine B (NP0352201)

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Record Information
Version2.0
Created at2026-02-03 02:49:57 UTC
Updated at2026-05-03 03:35:08 UTC
NP-MRD IDNP0352201
Natural Product DOIhttps://doi.org/10.57994/5287
Secondary Accession NumbersNone
Natural Product Identification
Common Namepolycerasoidine B
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0352201 (polycerasoidine B)


  Mrv2104 03042300032D          

 18 20  0  0  0  0            999 V2000
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
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3D MOL for NP0352201 (polycerasoidine B)

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3D SDF for NP0352201 (polycerasoidine B)

  Mrv2104 03042300032D          

 18 20  0  0  0  0            999 V2000
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0352201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=NC2=C1C(=O)OC1=CC=C(O)C(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO4/c1-6-4-5-14-11-9(6)13(17)18-8-3-2-7(15)12(16)10(8)11/h2-5,15-16H,1H3

> <INCHI_KEY>
JXYVAHLBNUXXQZ-UHFFFAOYSA-N

> <FORMULA>
C13H9NO4

> <MOLECULAR_WEIGHT>
243.218

> <EXACT_MASS>
243.053157774

$$$$

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3D-SDF for NP0352201 (polycerasoidine B)
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PDB for NP0352201 (polycerasoidine B)
HEADER    PROTEIN                                 04-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-23         0                                  
HETATM    1  C   UNK     0      -0.206  -6.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.104  -2.516   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.414  -1.183   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.494  -1.183   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.414  -6.517   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.104  -7.851   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    7   15                                                  
CONECT   15   14   17                                                       
CONECT   16    6    2   17                                                  
CONECT   17   16   15   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

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3D PDB for NP0352201 (polycerasoidine B)
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SMILES for NP0352201 (polycerasoidine B)
CC1=CC=NC2=C1C(=O)OC1=CC=C(O)C(O)=C21
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INCHI for NP0352201 (polycerasoidine B)
InChI=1S/C13H9NO4/c1-6-4-5-14-11-9(6)13(17)18-8-3-2-7(15)12(16)10(8)11/h2-5,15-16H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H9NO4
Average Mass243.2180 Da
Monoisotopic Mass243.05316 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1=CC=NC2=C1C(=O)OC1=CC=C(O)C(O)=C21
InChI Identifier
InChI=1S/C13H9NO4/c1-6-4-5-14-11-9(6)13(17)18-8-3-2-7(15)12(16)10(8)11/h2-5,15-16H,1H3
InChI KeyJXYVAHLBNUXXQZ-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)[email protected]Hainan UniversityFeifei Liu2026-02-03View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)[email protected]Hainan UniversityFeifei Liu2026-02-03View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)[email protected]Hainan UniversityFeifei Liu2026-02-03View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)[email protected]Hainan UniversityFeifei Liu2026-02-03View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Polyalthia Polyalthia cerasoides
      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