NP-MRD: Showing NP-Card for Cipacinerasin A (NP0331272)

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Record Information

Version

2.0

Created at

2022-12-22 05:24:04 UTC

Updated at

2024-09-03 04:15:10 UTC

NP-MRD ID

NP0331272

Natural Product DOI

https://doi.org/10.57994/0170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cipacinerasin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222206242D          

 44 48  0  0  1  0            999 V2000
    2.6145    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6216    2.0819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1806    2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    2.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
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  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 13 18  1  0  0  0  0
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  6 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  4 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
 37 43  1  0  0  0  0
  2 43  1  0  0  0  0
 32 44  2  0  0  0  0
M  END


  Mrv1652312222206242D          

 44 48  0  0  1  0            999 V2000
    2.6145    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1806    2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    2.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  4 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
 37 43  1  0  0  0  0
  2 43  1  0  0  0  0
 32 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)CCC(=O)[C@]4(O)C[C@]1(C)[C@@H](CC(=O)OC)C(C)(C)[C@H](OC(C)=O)[C@@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O12/c1-16(32)40-23-25(41-17(2)33)27(3,4)19(12-21(35)38-7)28(5)15-30(37)20(34)8-10-29(6)24(18-9-11-39-14-18)42-22(36)13-31(29,30)43-26(23)28/h9,11,14,19,23-26,37H,8,10,12-13,15H2,1-7H3/t19-,23-,24-,25+,26-,28+,29-,30+,31+/m0/s1

> <INCHI_KEY>
QHDKHIKTRGJOOY-CXCOUYONSA-N

> <FORMULA>
C31H40O12

> <MOLECULAR_WEIGHT>
604.649

> <EXACT_MASS>
604.251976728

$$$$

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       4.880   5.207   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.469   4.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.946   3.146   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.519   0.267   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.040   3.006   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.160   3.886   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.337   4.246   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.508   3.246   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.821   4.051   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.462   5.548   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.926   5.669   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.026   5.204   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30   35                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   27                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   21    6   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30    4   29   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    4   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
CONECT   43   37    2                                                       
CONECT   44   32                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₂

Average Mass

604.6490 Da

Monoisotopic Mass

604.25198 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)CCC(=O)[C@]4(O)C[C@]1(C)[C@@H](CC(=O)OC)C(C)(C)[C@H](OC(C)=O)[C@@H]2OC(C)=O

InChI Identifier

InChI=1S/C31H40O12/c1-16(32)40-23-25(41-17(2)33)27(3,4)19(12-21(35)38-7)28(5)15-30(37)20(34)8-10-29(6)24(18-9-11-39-14-18)42-22(36)13-31(29,30)43-26(23)28/h9,11,14,19,23-26,37H,8,10,12-13,15H2,1-7H3/t19-,23-,24-,25+,26-,28+,29-,30+,31+/m0/s1

InChI Key

QHDKHIKTRGJOOY-CXCOUYONSA-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	¹³C NMR Spectrum (1D, 151 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

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 A (NP0331272)

MOL for NP0331272 (Cipacinerasin A)

3D MOL for NP0331272 (Cipacinerasin A)

3D SDF for NP0331272 (Cipacinerasin A)

3D-SDF for NP0331272 (Cipacinerasin A)

PDB for NP0331272 (Cipacinerasin A)

3D PDB for NP0331272 (Cipacinerasin A)

SMILES for NP0331272 (Cipacinerasin A)

INCHI for NP0331272 (Cipacinerasin A)

Structure for NP0331272 (Cipacinerasin A)

3D Structure for NP0331272 (Cipacinerasin A)