NP-MRD: Showing NP-Card for Cipacinerasin I (NP0331266)

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Record Information

Version

2.0

Created at

2022-12-22 05:11:11 UTC

Updated at

2024-09-03 04:15:08 UTC

NP-MRD ID

NP0331266

Natural Product DOI

https://doi.org/10.57994/0164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cipacinerasin I

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222206112D          

 40 44  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
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    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
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 10 16  1  0  0  0  0
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 35 39  1  0  0  0  0
 34 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END


  Mrv1652312222206112D          

 40 44  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
    5.3066   -1.8992    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
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    6.5385   -3.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8823   -4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4048   -4.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -4.1442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5834   -4.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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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 19 24  1  0  0  0  0
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  9 26  1  1  0  0  0
  9 27  1  0  0  0  0
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  7 28  1  0  0  0  0
  8 29  1  1  0  0  0
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  4 32  1  0  0  0  0
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 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
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 35 39  1  0  0  0  0
 34 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1[C@@]2([H])C(O[C@H]3[C@@H](O)[C@@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]23C)=C(C)C2=CC(=O)O[C@@H](C3=COC=C3)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O9/c1-14-17-10-21(32)37-24(16-8-9-35-13-16)28(17,5)12-18-23(14)38-26-22(33)25(36-15(2)30)27(3,4)19(29(18,26)6)11-20(31)34-7/h8-10,13,18-19,22,24-26,33H,11-12H2,1-7H3/t18-,19-,22-,24-,25+,26-,28+,29+/m0/s1

> <INCHI_KEY>
XFPZRDPDZSTCRX-PGHJWYPGSA-N

> <FORMULA>
C29H36O9

> <MOLECULAR_WEIGHT>
528.598

> <EXACT_MASS>
528.235932739

$$$$

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       9.906  -3.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.520  -4.691   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      12.847  -8.024   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.380  -8.168   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.956  -9.280   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       6.821  -4.867   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.247  -7.592   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.114  -8.635   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       4.616  -6.862   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       4.920  -5.352   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       5.938  -4.196   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       3.461  -5.844   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.764  -4.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.305  -4.826   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.609  -3.316   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.566  -2.183   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.321  -0.841   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.831  -1.145   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.008  -2.675   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.846  -5.318   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28                                                  
CONECT    8    7    9   29   30                                             
CONECT    9    8   10   26   27                                             
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   27                                                  
CONECT   25   24                                                            
CONECT   26    9                                                            
CONECT   27    9   24   28                                                  
CONECT   28   27    7                                                       
CONECT   29    8                                                            
CONECT   30    8   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    4   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35                                                       
CONECT   40   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₉

Average Mass

528.5980 Da

Monoisotopic Mass

528.23593 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]C1[C@@]2([H])C(O[C@H]3[C@@H](O)[C@@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]23C)=C(C)C2=CC(=O)O[C@@H](C3=COC=C3)[C@]12C

InChI Identifier

InChI=1S/C29H36O9/c1-14-17-10-21(32)37-24(16-8-9-35-13-16)28(17,5)12-18-23(14)38-26-22(33)25(36-15(2)30)27(3,4)19(29(18,26)6)11-20(31)34-7/h8-10,13,18-19,22,24-26,33H,11-12H2,1-7H3/t18-,19-,22-,24-,25+,26-,28+,29+/m0/s1

InChI Key

XFPZRDPDZSTCRX-PGHJWYPGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 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 I (NP0331266)

MOL for NP0331266 (Cipacinerasin I)

3D MOL for NP0331266 (Cipacinerasin I)

3D SDF for NP0331266 (Cipacinerasin I)

3D-SDF for NP0331266 (Cipacinerasin I)

PDB for NP0331266 (Cipacinerasin I)

3D PDB for NP0331266 (Cipacinerasin I)

SMILES for NP0331266 (Cipacinerasin I)

INCHI for NP0331266 (Cipacinerasin I)

Structure for NP0331266 (Cipacinerasin I)

3D Structure for NP0331266 (Cipacinerasin I)