NP-MRD: Showing NP-Card for Pyrrospirone Y (NP0351921)

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Record Information

Version

2.0

Created at

2025-11-23 08:24:45 UTC

Updated at

2025-11-24 01:02:13 UTC

NP-MRD ID

NP0351921

Natural Product DOI

https://doi.org/10.57994/4993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyrrospirone Y

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302301362D          

 41 46  0  0  1  0            999 V2000
    6.5331    1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205   -0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -0.8256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9579   -1.6519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1607   -2.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6836   -2.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892   -2.0446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2226   -1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -1.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7194   -2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963   -2.8103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6781   -3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -4.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -4.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -3.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279   -3.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -2.7285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8043   -2.5698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1254   -3.0385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3800   -2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -3.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -2.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481   -3.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1672   -0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921   -0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -1.4574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3238   -1.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -1.7475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9926   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -1.8625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5683   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -0.6008    0.0000 C   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
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  6  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 23 27  1  1  0  0  0
 12 28  2  0  0  0  0
 10 29  2  0  0  0  0
  8 30  2  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 25  1  0  0  0  0
 37 38  1  1  0  0  0
 35 39  1  6  0  0  0
 32 40  1  0  0  0  0
  4 41  1  1  0  0  0
M  END


  Mrv2104 05302301362D          

 41 46  0  0  1  0            999 V2000
    6.5331    1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205   -0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -0.8256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9579   -1.6519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1607   -2.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6836   -2.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892   -2.0446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2226   -1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -1.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7194   -2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963   -2.8103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6781   -3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -4.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -4.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -3.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279   -3.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -2.7285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8043   -2.5698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1254   -3.0385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3800   -2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -3.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -2.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481   -3.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1672   -0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921   -0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -1.4574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3238   -1.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -1.7475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9926   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -1.8625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5683   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -0.6008    0.0000 C   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
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  6  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 23 27  1  1  0  0  0
 12 28  2  0  0  0  0
 10 29  2  0  0  0  0
  8 30  2  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 25  1  0  0  0  0
 37 38  1  1  0  0  0
 35 39  1  6  0  0  0
 32 40  1  0  0  0  0
  4 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H]3OC4=CC=C(C[C@H]5[C@H](C(=O)NC5=O)C(=O)[C@H]1[C@@](C)(\C=C\C)C=C(C)[C@@]2([H])[C@]1(C)C[C@H](C)C[C@H](C)[C@@]31[H])C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C33H41NO4/c1-7-12-32(5)16-19(4)25-24-27(32)28(35)23-22(30(36)34-31(23)37)14-20-8-10-21(11-9-20)38-29(24)26-18(3)13-17(2)15-33(25,26)6/h7-12,16-18,22-27,29H,13-15H2,1-6H3,(H,34,36,37)/b12-7+/t17-,18+,22+,23+,24+,25-,26+,27+,29+,32+,33+/m1/s1

> <INCHI_KEY>
JQBLUAYVAZEBCQ-ZQHYBPRPSA-N

> <FORMULA>
C33H41NO4

> <MOLECULAR_WEIGHT>
515.694

> <EXACT_MASS>
515.303558804

$$$$

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      12.195   2.453   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.413   1.126   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.172  -0.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.390  -1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.121  -3.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.633  -3.789   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      10.609  -4.980   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      12.691  -3.279   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.167  -3.817   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.349  -2.830   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.653  -3.649   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      16.276  -5.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.740  -5.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.332  -6.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.300  -8.048   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.086  -9.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.442  -9.201   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.202  -8.198   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.478  -7.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.999  -7.200   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.586  -6.711   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.661  -5.093   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.101  -4.797   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.834  -5.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.443  -5.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.958  -7.207   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       5.710  -4.137   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      17.263  -6.325   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.246  -1.293   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.052  -1.782   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.218  -0.528   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.819  -1.200   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.467  -2.720   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       9.938  -2.264   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       6.977  -3.262   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.586  -2.602   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.319  -3.477   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.927  -2.816   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.050  -1.724   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.617  -0.238   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.872  -1.122   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   31   41                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    7   22   33                                             
CONECT    7    6                                                            
CONECT    8    5    9   30                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21    6   23                                                  
CONECT   23   22   24   27   35                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   37                                                       
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   12                                                            
CONECT   29   10                                                            
CONECT   30    8                                                            
CONECT   31    4   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32    6   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   23   36   39                                             
CONECT   36   35   37                                                       
CONECT   37   36   25   38                                                  
CONECT   38   37                                                            
CONECT   39   35                                                            
CONECT   40   32                                                            
CONECT   41    4                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁NO₄

Average Mass

515.6940 Da

Monoisotopic Mass

515.30356 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@H]5[C@H](C(=O)NC5=O)C(=O)[C@H]1[C@@](C)(\C=C\C)C=C(C)[C@@]2([H])[C@]1(C)C[C@H](C)C[C@H](C)[C@@]31[H])C=C4

InChI Identifier

InChI=1S/C33H41NO4/c1-7-12-32(5)16-19(4)25-24-27(32)28(35)23-22(30(36)34-31(23)37)14-20-8-10-21(11-9-20)38-29(24)26-18(3)13-17(2)15-33(25,26)6/h7-12,16-18,22-27,29H,13-15H2,1-6H3,(H,34,36,37)/b12-7+/t17-,18+,22+,23+,24+,25-,26+,27+,29+,32+,33+/m1/s1

InChI Key

JQBLUAYVAZEBCQ-ZQHYBPRPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum

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 Y (NP0351921)

MOL for NP0351921 (Pyrrospirone Y)

3D MOL for NP0351921 (Pyrrospirone Y)

3D SDF for NP0351921 (Pyrrospirone Y)

3D-SDF for NP0351921 (Pyrrospirone Y)

PDB for NP0351921 (Pyrrospirone Y)

3D PDB for NP0351921 (Pyrrospirone Y)

SMILES for NP0351921 (Pyrrospirone Y)

INCHI for NP0351921 (Pyrrospirone Y)

Structure for NP0351921 (Pyrrospirone Y)

3D Structure for NP0351921 (Pyrrospirone Y)