NP-MRD: Showing NP-Card for Pyrrospirone W (NP0351919)

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Record Information

Version

2.0

Created at

2025-11-23 08:15:56 UTC

Updated at

2025-11-23 12:00:57 UTC

NP-MRD ID

NP0351919

Natural Product DOI

https://doi.org/10.57994/4991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyrrospirone W

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302301282D          

 42 48  0  0  1  0            999 V2000
    9.6921    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    0.6429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5550   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366   -0.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4178   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370    0.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4076    0.5054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5839   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919    1.3441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5256    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    1.7503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2207    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960    2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.6469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4796    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6011    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    2.9694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5471    3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    0.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -0.2078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7516   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -0.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.2574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7180   -0.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058    1.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    2.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    0.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558    1.1950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7965    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 12 33  1  0  0  0  0
 32 34  1  1  0  0  0
 32 35  1  0  0  0  0
 35 29  1  0  0  0  0
 35 36  1  1  0  0  0
 30 37  2  0  0  0  0
 24 38  1  6  0  0  0
  6 39  1  6  0  0  0
  6 40  1  0  0  0  0
 40 17  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END


  Mrv2104 05302301282D          

 42 48  0  0  1  0            999 V2000
    9.6921    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    0.6429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5550   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366   -0.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4178   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370    0.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4076    0.5054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5839   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919    1.3441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5256    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    1.7503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2207    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960    2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.6469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4796    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6011    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    2.9694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5471    3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    0.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -0.2078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7516   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -0.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.2574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7180   -0.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058    1.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    2.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    0.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558    1.1950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7965    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 12 33  1  0  0  0  0
 32 34  1  1  0  0  0
 32 35  1  0  0  0  0
 35 29  1  0  0  0  0
 35 36  1  1  0  0  0
 30 37  2  0  0  0  0
 24 38  1  6  0  0  0
  6 39  1  6  0  0  0
  6 40  1  0  0  0  0
 40 17  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H]3OC4=CC=C(C[C@]5(O)NC(=O)\C([C@H]5O)=C5/O[C@@H](C)[C@@](C)(C=C(C)[C@@]1([H])[C@]1(C)C[C@H](C)C[C@H](C)[C@@]31[H])[C@@]25[H])C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO5/c1-15-11-16(2)24-26-21-23(31(24,6)12-15)17(3)13-30(5)18(4)37-27(25(21)30)22-28(34)32(36,33-29(22)35)14-19-7-9-20(38-26)10-8-19/h7-10,13,15-16,18,21,23-26,28,34,36H,11-12,14H2,1-6H3,(H,33,35)/b27-22-/t15-,16+,18+,21+,23-,24+,25+,26+,28-,30-,31+,32-/m1/s1

> <INCHI_KEY>
GNQJWYSPPLVAEH-ZOCNJFLDSA-N

> <FORMULA>
C32H41NO5

> <MOLECULAR_WEIGHT>
519.682

> <EXACT_MASS>
519.298473424

$$$$

HEADER    PROTEIN                                 30-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-23         0                                  
HETATM    1  C   UNK     0      18.092   1.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.564   1.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.969  -0.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.442  -0.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.847  -1.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.509   0.810   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.961   0.943   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.290  -0.672   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.671  -2.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.635  -1.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.124  -1.203   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.445  -2.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.485  -3.781   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.010  -3.581   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.558   2.509   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      10.314   1.601   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      12.920   3.267   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      11.612   4.080   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      12.997   4.834   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.366   5.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.693   5.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.296   4.941   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.229   6.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.175   3.379   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.589   3.009   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.835   4.377   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.843   5.543   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.488   7.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.231   2.041   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.657   2.165   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       5.032   0.728   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.131  -0.388   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.003  -1.814   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.918  -1.336   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.407   0.480   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.807  -0.162   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.864   3.485   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       9.007   4.382   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      15.037   1.005   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      14.104   2.231   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.553   3.704   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.632   2.426   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   39   40                                             
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    7   16   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   40                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   27                                             
CONECT   23   22                                                            
CONECT   24   22   15   25   38                                             
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30   35                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32   12                                                       
CONECT   34   32                                                            
CONECT   35   32   29   36                                                  
CONECT   36   35                                                            
CONECT   37   30                                                            
CONECT   38   24                                                            
CONECT   39    6                                                            
CONECT   40    6   17   41   42                                             
CONECT   41   40                                                            
CONECT   42   40    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁NO₅

Average Mass

519.6820 Da

Monoisotopic Mass

519.29847 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@@H]3OC4=CC=C(C[C@]5(O)NC(=O)\C([C@H]5O)=C5/O[C@@H](C)[C@@](C)(C=C(C)[C@@]1([H])[C@]1(C)C[C@H](C)C[C@H](C)[C@@]31[H])[C@@]25[H])C=C4

InChI Identifier

InChI=1S/C32H41NO5/c1-15-11-16(2)24-26-21-23(31(24,6)12-15)17(3)13-30(5)18(4)37-27(25(21)30)22-28(34)32(36,33-29(22)35)14-19-7-9-20(38-26)10-8-19/h7-10,13,15-16,18,21,23-26,28,34,36H,11-12,14H2,1-6H3,(H,33,35)/b27-22-/t15-,16+,18+,21+,23-,24+,25+,26+,28-,30-,31+,32-/m1/s1

InChI Key

GNQJWYSPPLVAEH-ZOCNJFLDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, C2D6OS, simulated)	1442737343@qq.com	Not Available	banziwei	2025-11-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126.0, C2D6OS, simulated)	1442737343@qq.com	Not Available	banziwei	2025-11-23	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Penicillium sp. species SCSIO 41512		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for Pyrrospirone W (NP0351919)

MOL for NP0351919 (Pyrrospirone W)

3D MOL for NP0351919 (Pyrrospirone W)

3D SDF for NP0351919 (Pyrrospirone W)

3D-SDF for NP0351919 (Pyrrospirone W)

PDB for NP0351919 (Pyrrospirone W)

3D PDB for NP0351919 (Pyrrospirone W)

SMILES for NP0351919 (Pyrrospirone W)

INCHI for NP0351919 (Pyrrospirone W)

Structure for NP0351919 (Pyrrospirone W)

3D Structure for NP0351919 (Pyrrospirone W)