NP-MRD: Showing NP-Card for Pyrrospirone V (NP0351918)

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Record Information

Version

2.0

Created at

2025-11-23 08:14:41 UTC

Updated at

2025-11-23 12:00:57 UTC

NP-MRD ID

NP0351918

Natural Product DOI

https://doi.org/10.57994/4990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyrrospirone V

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302301262D          

 41 47  0  0  1  0            999 V2000
   11.3526    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5897    1.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4800    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171    0.0520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6074   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    0.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2269    0.4264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2306   -0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    0.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1289    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    1.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219    1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    2.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0119    3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934    1.1229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1742    0.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    1.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5089    0.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528    2.3686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8314    3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937    1.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7221    0.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    0.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734    1.3735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1522    2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364    1.6874    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
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  2  0  0  0  0
 14 20  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 34 33  1  0  0  0  0
 34 23  1  0  0  0  0
 34 35  1  6  0  0  0
 36 34  1  0  0  0  0
 27 36  1  0  0  0  0
 36 21  1  0  0  0  0
 36 37  1  6  0  0  0
  6 38  1  6  0  0  0
  6 39  1  0  0  0  0
 39 29  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  END


  Mrv2104 05302301262D          

 41 47  0  0  1  0            999 V2000
   11.3526    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5897    1.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4800    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171    0.0520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6074   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    0.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2269    0.4264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2306   -0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    0.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1289    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    1.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219    1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    2.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0119    3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934    1.1229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1742    0.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    1.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5089    0.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528    2.3686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8314    3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937    1.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7221    0.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    0.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734    1.3735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1522    2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364    1.6874    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
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  2  0  0  0  0
 14 20  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 34 33  1  0  0  0  0
 34 23  1  0  0  0  0
 34 35  1  6  0  0  0
 36 34  1  0  0  0  0
 27 36  1  0  0  0  0
 36 21  1  0  0  0  0
 36 37  1  6  0  0  0
  6 38  1  6  0  0  0
  6 39  1  0  0  0  0
 39 29  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H]3OC4=CC=C(C[C@H]5C(=O)NC(=O)\C5=C5/O[C@@H](C)[C@@]6(C)C=C(C)[C@]([H])([C@@]3([H])[C@@]56[H])[C@]1(C)C[C@H](C)C[C@@H]2C)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO4/c1-15-11-16(2)25-28-23-24(32(25,6)13-15)17(3)14-31(5)18(4)36-27(26(23)31)22-21(29(34)33-30(22)35)12-19-7-9-20(37-28)10-8-19/h7-10,14-16,18,21,23-26,28H,11-13H2,1-6H3,(H,33,34,35)/b27-22-/t15-,16+,18+,21-,23+,24-,25+,26+,28+,31-,32+/m1/s1

> <INCHI_KEY>
RAPBWDWPCFMNBK-AOGLGGBXSA-N

> <FORMULA>
C32H39NO4

> <MOLECULAR_WEIGHT>
501.667

> <EXACT_MASS>
501.28790874

$$$$

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      21.192   2.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.767   2.209   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.563   0.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.139   0.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.934  -1.429   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.919   1.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.357   0.796   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.364  -0.805   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.766  -2.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.540  -3.369   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.932  -3.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -2.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.603  -1.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.214   0.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.707   0.745   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.544   2.277   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.950   2.905   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.268   4.412   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.564  -0.287   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.982   1.762   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.241   2.766   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.398   4.101   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.441   5.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.222   6.761   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.937  -1.377   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.478  -1.462   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.361   2.096   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      13.392   0.899   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      15.636   3.088   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      15.883   1.568   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      15.478   4.645   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.735   5.536   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.087   5.298   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.792   4.421   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.752   5.961   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.868   2.807   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      12.548   1.300   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      18.343   1.623   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      17.124   2.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.084   4.103   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.548   3.150   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   38   39                                             
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17                                                            
CONECT   19   15                                                            
CONECT   20   14   17   21                                                  
CONECT   21   20   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23                                                            
CONECT   25   12   26                                                       
CONECT   26   25    9                                                       
CONECT   27    7   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   30   31   39                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   23   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   27   21   37                                             
CONECT   37   36                                                            
CONECT   38    6                                                            
CONECT   39    6   29   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    2                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₉NO₄

Average Mass

501.6670 Da

Monoisotopic Mass

501.28791 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]5C(=O)NC(=O)\C5=C5/O[C@@H](C)[C@@]6(C)C=C(C)[C@]([H])([C@@]3([H])[C@@]56[H])[C@]1(C)C[C@H](C)C[C@@H]2C)C=C4

InChI Identifier

InChI=1S/C32H39NO4/c1-15-11-16(2)25-28-23-24(32(25,6)13-15)17(3)14-31(5)18(4)36-27(26(23)31)22-21(29(34)33-30(22)35)12-19-7-9-20(37-28)10-8-19/h7-10,14-16,18,21,23-26,28H,11-13H2,1-6H3,(H,33,34,35)/b27-22-/t15-,16+,18+,21-,23+,24-,25+,26+,28+,31-,32+/m1/s1

InChI Key

RAPBWDWPCFMNBK-AOGLGGBXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 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
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 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
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 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, 176 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, 700 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, 700.0, C2D6OS, simulated)	1442737343@qq.com	Not Available	banziwei	2025-11-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176.0, 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 V (NP0351918)

MOL for NP0351918 (Pyrrospirone V)

3D MOL for NP0351918 (Pyrrospirone V)

3D SDF for NP0351918 (Pyrrospirone V)

3D-SDF for NP0351918 (Pyrrospirone V)

PDB for NP0351918 (Pyrrospirone V)

3D PDB for NP0351918 (Pyrrospirone V)

SMILES for NP0351918 (Pyrrospirone V)

INCHI for NP0351918 (Pyrrospirone V)

Structure for NP0351918 (Pyrrospirone V)

3D Structure for NP0351918 (Pyrrospirone V)