NP-MRD: Showing NP-Card for Viridicatumtoxin D (NP0331318)

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Record Information

Version

2.0

Created at

2022-12-22 17:01:10 UTC

Updated at

2024-09-03 04:15:20 UTC

NP-MRD ID

NP0331318

Natural Product DOI

https://doi.org/10.57994/0235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Viridicatumtoxin D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222218012D          

 42 47  0  0  1  0            999 V2000
    4.8210   -0.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    2.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    2.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5528    2.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    3.2576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3564    2.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4138    2.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    6.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    4.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    5.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    3.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642    4.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    1.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2133    1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    2.0986    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 19  1  1  0  0  0
 12 20  2  0  0  0  0
  4 21  2  0  0  0  0
  3 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 24 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 42  1  0  0  0  0
 23 42  1  0  0  0  0
M  END


  Mrv1652312222218012D          

 42 47  0  0  1  0            999 V2000
    4.8210   -0.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    2.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    2.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5528    2.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    3.2576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3564    2.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4138    2.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    6.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    4.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    5.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    3.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642    4.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    1.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2133    1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    2.0986    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 19  1  1  0  0  0
 12 20  2  0  0  0  0
  4 21  2  0  0  0  0
  3 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 24 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 42  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC(=O)C2=C(O)C3=C4C(C[C@@]5(C4=C(OC)C=C3O)C(C)=CCCC5(C)C)=C12)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H31NO10/c1-11-6-5-7-28(2,3)29(11)9-12-16-18(13(32)8-15(40-4)21(16)29)22(34)20-17(12)25(41-27(20)38)30(39)10-14(33)19(26(31)37)23(35)24(30)36/h6,8,24-25,32-34,36,39H,5,7,9-10H2,1-4H3,(H2,31,37)/t24-,25-,29-,30+/m0/s1

> <INCHI_KEY>
INTAMVXWENPKJU-HWUWQJTLSA-N

> <FORMULA>
C30H31NO10

> <MOLECULAR_WEIGHT>
565.575

> <EXACT_MASS>
565.194796202

$$$$

HEADER    PROTEIN                                 22-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-22         0                                  
HETATM    1  O   UNK     0       8.999  -0.409   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.965   0.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.437   2.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.842   2.829   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.677   4.360   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.170   4.676   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       6.632   4.752   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       7.540   6.081   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.265   5.216   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.033   6.458   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.106   5.353   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.453   7.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.380   9.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.801  10.525   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.728  11.630   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      10.294  10.902   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.887   8.667   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.814   9.772   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.467   7.186   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.946   8.316   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.178   2.062   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.404   3.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.898   3.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.426   1.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.460   0.408   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.434  -1.118   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.160  -2.476   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.894  -1.122   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.120   0.210   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.580   0.205   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.814  -1.131   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.886   1.545   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.406   3.009   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.265   1.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.481   1.030   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.160   0.902   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.799   2.447   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.475   3.952   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.616   4.986   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.082   4.514   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.224   5.548   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.650   3.917   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   22                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   19                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    8                                                       
CONECT   20   12                                                            
CONECT   21    4                                                            
CONECT   22    3    6   23                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24    2   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   24   33                                                  
CONECT   33   32   34   40   42                                             
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   33   41                                                  
CONECT   41   40                                                            
CONECT   42   33   23                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₁NO₁₀

Average Mass

565.5750 Da

Monoisotopic Mass

565.19480 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC(=O)C2=C(O)C3=C4C(C[C@@]5(C4=C(OC)C=C3O)C(C)=CCCC5(C)C)=C12)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@H]1O

InChI Identifier

InChI=1S/C30H31NO10/c1-11-6-5-7-28(2,3)29(11)9-12-16-18(13(32)8-15(40-4)21(16)29)22(34)20-17(12)25(41-27(20)38)30(39)10-14(33)19(26(31)37)23(35)24(30)36/h6,8,24-25,32-34,36,39H,5,7,9-10H2,1-4H3,(H2,31,37)/t24-,25-,29-,30+/m0/s1

InChI Key

INTAMVXWENPKJU-HWUWQJTLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

Not Available

Showing NP-Card for Viridicatumtoxin D (NP0331318)

MOL for NP0331318 (Viridicatumtoxin D)

3D MOL for NP0331318 (Viridicatumtoxin D)

3D SDF for NP0331318 (Viridicatumtoxin D)

3D-SDF for NP0331318 (Viridicatumtoxin D)

PDB for NP0331318 (Viridicatumtoxin D)

3D PDB for NP0331318 (Viridicatumtoxin D)

SMILES for NP0331318 (Viridicatumtoxin D)

INCHI for NP0331318 (Viridicatumtoxin D)

Structure for NP0331318 (Viridicatumtoxin D)

3D Structure for NP0331318 (Viridicatumtoxin D)