NP-MRD: Showing NP-Card for Cipacinerasin E (NP0331268)

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Record Information

Version

2.0

Created at

2022-12-22 05:16:16 UTC

Updated at

2024-09-03 04:15:09 UTC

NP-MRD ID

NP0331268

Natural Product DOI

https://doi.org/10.57994/0166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cipacinerasin E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222206162D          

 39 42  0  0  1  0            999 V2000
    5.9219    2.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    1.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2917    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    0.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977   -0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    1.6364    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  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
    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
    5.3239    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.6260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6438   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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  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
    1.2086    2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7763    0.7969    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  1  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  6  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  6  0  0  0
  9 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  6  0  0  0
 24 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END


  Mrv1652312222206162D          

 39 42  0  0  1  0            999 V2000
    5.9219    2.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    1.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2917    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    0.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977   -0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    1.6364    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  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
    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
    5.3239    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.6260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6438   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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  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
    1.2086    2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7763    0.7969    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  1  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  6  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  6  0  0  0
  9 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  6  0  0  0
 24 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C1=COC=C1)[C@]1(C)C[C@@]2([H])C(=C)[C@]1(CC(=O)OC)OC1C[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]1(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O9/c1-15-17-12-26(4,23(32)16-8-9-36-14-16)28(15,13-22(31)35-7)37-20-11-19(29)25(2,3)18(10-21(30)34-6)27(20,5)24(17)33/h8-9,14,17-20,23,29,32H,1,10-13H2,2-7H3/t17-,18-,19+,20?,23-,26-,27+,28-/m0/s1

> <INCHI_KEY>
PRLQOVHYTNFNGL-MIHHMBBKSA-N

> <FORMULA>
C28H38O9

> <MOLECULAR_WEIGHT>
518.603

> <EXACT_MASS>
518.251582804

$$$$

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      11.054   4.144   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.656   2.656   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.745   1.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.266   1.808   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.965   0.436   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.876  -0.653   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.504   0.046   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      12.143   3.055   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  C   UNK     0       8.079   4.886   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       8.668   6.309   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       8.544   3.028   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.084   3.028   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.938   0.924   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.079   1.169   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.668  -0.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.731  -1.476   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.320  -2.899   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.383  -4.120   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.204  -1.275   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.539   1.169   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.450   2.258   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.450   3.798   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.116   4.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.116   6.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.783   6.878   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.783   8.418   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.449   9.188   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.449   6.108   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.783   3.798   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.256   5.245   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.266   3.530   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.783   2.258   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.449   1.488   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.116   1.488   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.249   5.324   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.539   4.886   0.000  0.00  0.00           C+0
HETATM   39  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   15   16                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13   38                                             
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13                                                            
CONECT   15    9                                                            
CONECT   16    9   13   17   22                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   37   38                                             
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   25   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   23                                                       
CONECT   37   24                                                            
CONECT   38   24   11   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₉

Average Mass

518.6030 Da

Monoisotopic Mass

518.25158 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[C@@]2([H])C(=C)[C@]1(CC(=O)OC)OC1C[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]1(C)C2=O

InChI Identifier

InChI=1S/C28H38O9/c1-15-17-12-26(4,23(32)16-8-9-36-14-16)28(15,13-22(31)35-7)37-20-11-19(29)25(2,3)18(10-21(30)34-6)27(20,5)24(17)33/h8-9,14,17-20,23,29,32H,1,10-13H2,2-7H3/t17-,18-,19+,20?,23-,26-,27+,28-/m0/s1

InChI Key

PRLQOVHYTNFNGL-MIHHMBBKSA-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 E (NP0331268)

MOL for NP0331268 (Cipacinerasin E)

3D MOL for NP0331268 (Cipacinerasin E)

3D SDF for NP0331268 (Cipacinerasin E)

3D-SDF for NP0331268 (Cipacinerasin E)

PDB for NP0331268 (Cipacinerasin E)

3D PDB for NP0331268 (Cipacinerasin E)

SMILES for NP0331268 (Cipacinerasin E)

INCHI for NP0331268 (Cipacinerasin E)

Structure for NP0331268 (Cipacinerasin E)

3D Structure for NP0331268 (Cipacinerasin E)