NP-MRD: Showing NP-Card for Cipacinerasin F (NP0331265)

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Record Information

Version

2.0

Created at

2022-12-22 05:09:04 UTC

Updated at

2024-09-03 04:15:08 UTC

NP-MRD ID

NP0331265

Natural Product DOI

https://doi.org/10.57994/0163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cipacinerasin F

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222206092D          

 47 50  0  0  1  0            999 V2000
    4.9114   -0.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6339    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4185    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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 18 24  1  0  0  0  0
 15 24  1  0  0  0  0
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 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
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 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 27 44  1  0  0  0  0
 29 45  1  6  0  0  0
 29 46  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END


  Mrv1652312222206092D          

 47 50  0  0  1  0            999 V2000
    4.9114   -0.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1489    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -0.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    1.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9114    2.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6736    2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268    3.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    3.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    2.6178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6438    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.6260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1416   -0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -1.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6819    1.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.0344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2053    2.4469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2053    3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    4.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    4.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    3.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4908   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    3.3800    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  1  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
  9 17  1  6  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 18 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 27 44  1  0  0  0  0
 29 45  1  6  0  0  0
 29 46  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C1=COC=C1)[C@]1(C)[C@@H](OC(C)=O)[C@@]2([H])C(=C)[C@]1(CC(=O)OC)O[C@@]1([H])C[C@@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]1(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O12/c1-16-25-27(38)30(6)20(12-23(35)39-8)29(4,5)21(42-17(2)33)13-22(30)44-32(16,14-24(36)40-9)31(7,28(25)43-18(3)34)26(37)19-10-11-41-15-19/h10-11,15,20-22,25-26,28,37H,1,12-14H2,2-9H3/t20-,21+,22-,25-,26-,28-,30+,31+,32-/m0/s1

> <INCHI_KEY>
ZSWCAOGYRVIQBX-WYKWMJOUSA-N

> <FORMULA>
C32H42O12

> <MOLECULAR_WEIGHT>
618.676

> <EXACT_MASS>
618.267626792

$$$$

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       9.168  -0.410   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.938   0.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.478   0.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.383   2.170   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.848   1.694   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.848   0.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.383  -0.322   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      10.708  -0.410   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       9.168   2.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.168   3.798   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.591   4.387   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.792   5.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.570   6.851   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.215   6.503   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.079   4.886   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       8.668   6.309   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      10.656   2.656   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.079   1.169   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.668  -0.254   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.731  -1.476   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.320  -2.899   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.383  -4.120   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.204  -1.275   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.544   3.028   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.084   3.028   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.539   1.169   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.450   2.258   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       6.873   2.847   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       5.450   3.798   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.116   4.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.116   6.108   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.783   6.878   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.783   8.418   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.449   9.188   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.449   6.108   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.783   3.798   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.256   5.245   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.266   3.530   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.783   2.258   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.449   1.488   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.449  -0.052   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.783  -0.822   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.115  -0.822   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.116   1.488   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.249   5.324   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.539   4.886   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.950   6.309   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8    9                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
CONECT    8    2                                                            
CONECT    9    2   10   17   18                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   24   46                                             
CONECT   16   15                                                            
CONECT   17    9                                                            
CONECT   18    9   19   24   26                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   18   15   25                                                  
CONECT   25   24                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28   29   44                                             
CONECT   28   27                                                            
CONECT   29   27   30   45   46                                             
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   30   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   27                                                       
CONECT   45   29                                                            
CONECT   46   29   15   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₂

Average Mass

618.6760 Da

Monoisotopic Mass

618.26763 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C1=COC=C1)[C@]1(C)[C@@H](OC(C)=O)[C@@]2([H])C(=C)[C@]1(CC(=O)OC)O[C@@]1([H])C[C@@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]1(C)C2=O

InChI Identifier

InChI=1S/C32H42O12/c1-16-25-27(38)30(6)20(12-23(35)39-8)29(4,5)21(42-17(2)33)13-22(30)44-32(16,14-24(36)40-9)31(7,28(25)43-18(3)34)26(37)19-10-11-41-15-19/h10-11,15,20-22,25-26,28,37H,1,12-14H2,2-9H3/t20-,21+,22-,25-,26-,28-,30+,31+,32-/m0/s1

InChI Key

ZSWCAOGYRVIQBX-WYKWMJOUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	wdpan@163.com	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 Cipacinerasin F (NP0331265)

MOL for NP0331265 (Cipacinerasin F)

3D MOL for NP0331265 (Cipacinerasin F)

3D SDF for NP0331265 (Cipacinerasin F)

3D-SDF for NP0331265 (Cipacinerasin F)

PDB for NP0331265 (Cipacinerasin F)

3D PDB for NP0331265 (Cipacinerasin F)

SMILES for NP0331265 (Cipacinerasin F)

INCHI for NP0331265 (Cipacinerasin F)

Structure for NP0331265 (Cipacinerasin F)

3D Structure for NP0331265 (Cipacinerasin F)