NP-MRD: Showing NP-Card for Cipacinerasin H (NP0331270)

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Record Information

Version

2.0

Created at

2022-12-22 05:19:40 UTC

Updated at

2024-09-03 04:15:09 UTC

NP-MRD ID

NP0331270

Natural Product DOI

https://doi.org/10.57994/0168

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cipacinerasin H

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222206192D          

 42 46  0  0  1  0            999 V2000
   -0.4913   -3.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6913   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1479   -5.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5519   -2.6443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6856   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8193    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -1.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6540   -2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8112   -4.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -3.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2348   -2.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0521   -0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.8490    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  4 34  1  0  0  0  0
 34 35  1  1  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END


  Mrv1652312222206192D          

 42 46  0  0  1  0            999 V2000
   -0.4913   -3.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -4.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -5.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -3.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0743   -3.3171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5519   -2.6443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2080   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -1.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715   -2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -3.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5385   -3.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7486   -5.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8112   -4.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8540   -3.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0166   -2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -2.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3974   -1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 26 28  2  0  0  0  0
  9 29  1  1  0  0  0
  9 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
  7 31  1  0  0  0  0
  8 32  1  1  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  1  0  0  0
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 36 37  1  1  0  0  0
 37 38  2  0  0  0  0
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 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3(C)[C@@H](OC(=O)C=C3C(C)=C1O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O10/c1-15-19-11-23(35)40-26(18-9-10-37-14-18)30(19,6)13-20-24(15)41-28-25(38-16(2)32)27(39-17(3)33)29(4,5)21(31(20,28)7)12-22(34)36-8/h9-11,14,20-21,25-28H,12-13H2,1-8H3/t20-,21-,25-,26-,27+,28-,30+,31+/m0/s1

> <INCHI_KEY>
JEPQPSFYGQSKCV-SURWVGIOSA-N

> <FORMULA>
C31H38O10

> <MOLECULAR_WEIGHT>
570.635

> <EXACT_MASS>
570.246497424

$$$$

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      -0.917  -7.320   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.542  -6.828   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.698  -7.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.157  -7.354   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.313  -8.372   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.009  -9.881   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.772  -7.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.076  -6.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.605  -6.192   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.497  -4.936   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.855  -3.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.746  -2.280   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.105  -0.881   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.996   0.375   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.280  -2.425   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.030  -5.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.520  -4.691   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.906  -3.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.672  -6.480   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.205  -6.624   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.097  -5.368   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.455  -3.968   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.630  -5.512   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.781  -7.736   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.422  -9.136   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.956  -9.280   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.847  -8.024   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.597 -10.680   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.821  -4.867   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.247  -7.592   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.114  -8.635   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       4.616  -6.862   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       4.920  -5.352   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.461  -5.844   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.764  -4.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.305  -4.826   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.609  -3.316   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.566  -2.183   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.321  -0.841   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.831  -1.145   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.008  -2.675   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.846  -5.318   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   31                                                  
CONECT    8    7    9   32   33                                             
CONECT    9    8   10   29   30                                             
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   10   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    9                                                            
CONECT   30    9   24   31                                                  
CONECT   31   30    7                                                       
CONECT   32    8                                                            
CONECT   33    8   34                                                       
CONECT   34   33    4   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   36    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈O₁₀

Average Mass

570.6350 Da

Monoisotopic Mass

570.24650 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3(C)[C@@H](OC(=O)C=C3C(C)=C1O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C)C1=COC=C1

InChI Identifier

InChI=1S/C31H38O10/c1-15-19-11-23(35)40-26(18-9-10-37-14-18)30(19,6)13-20-24(15)41-28-25(38-16(2)32)27(39-17(3)33)29(4,5)21(31(20,28)7)12-22(34)36-8/h9-11,14,20-21,25-28H,12-13H2,1-8H3/t20-,21-,25-,26-,27+,28-,30+,31+/m0/s1

InChI Key

JEPQPSFYGQSKCV-SURWVGIOSA-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 H (NP0331270)

MOL for NP0331270 (Cipacinerasin H)

3D MOL for NP0331270 (Cipacinerasin H)

3D SDF for NP0331270 (Cipacinerasin H)

3D-SDF for NP0331270 (Cipacinerasin H)

PDB for NP0331270 (Cipacinerasin H)

3D PDB for NP0331270 (Cipacinerasin H)

SMILES for NP0331270 (Cipacinerasin H)

INCHI for NP0331270 (Cipacinerasin H)

Structure for NP0331270 (Cipacinerasin H)

3D Structure for NP0331270 (Cipacinerasin H)