NP-MRD: Showing NP-Card for Cipacinerasin G (NP0331269)

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Record Information

Version

2.0

Created at

2022-12-22 05:17:58 UTC

Updated at

2024-09-03 04:15:09 UTC

NP-MRD ID

NP0331269

Natural Product DOI

https://doi.org/10.57994/0167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cipacinerasin G

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222206172D          

 36 40  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
    3.5203   -0.3945    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
    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
    5.2396   -4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -4.0670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    2.6357   -2.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7983   -2.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  9 22  1  1  0  0  0
  9 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
  7 24  1  0  0  0  0
  8 25  1  1  0  0  0
  8 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 35  1  0  0  0  0
 30 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END


  Mrv1652312222206172D          

 36 40  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
    3.5203   -0.3945    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
    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
    5.2396   -4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -4.0670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    2.6357   -2.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7983   -2.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  9 22  1  1  0  0  0
  9 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
  7 24  1  0  0  0  0
  8 25  1  1  0  0  0
  8 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 35  1  0  0  0  0
 30 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331269

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O8/c1-13-15-9-20(30)35-24(14-7-8-33-12-14)26(15,4)23(31)21-22(13)34-18-11-17(28)25(2,3)16(27(18,21)5)10-19(29)32-6/h7-9,12,16-18,21,23-24,28,31H,10-11H2,1-6H3/t16-,17+,18-,21+,23-,24-,26-,27+/m0/s1

> <INCHI_KEY>
NNWZTQCNNZADGU-COYQULAHSA-N

> <FORMULA>
C27H34O8

> <MOLECULAR_WEIGHT>
486.561

> <EXACT_MASS>
486.225368055

$$$$

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       6.571  -0.736   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       9.781  -7.736   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.821  -4.867   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.247  -7.592   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.114  -8.635   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       4.616  -6.862   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       4.920  -5.352   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.224  -3.842   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.461  -5.844   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.764  -4.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.305  -4.826   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.609  -3.316   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.566  -2.183   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.321  -0.841   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.831  -1.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.008  -2.675   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.846  -5.318   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9   25   26                                             
CONECT    9    8   10   22   23                                             
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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   23                                                       
CONECT   22    9                                                            
CONECT   23    9   21   24                                                  
CONECT   24   23    7                                                       
CONECT   25    8                                                            
CONECT   26    8   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    4   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   30    2                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₈

Average Mass

486.5610 Da

Monoisotopic Mass

486.22537 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H34O8/c1-13-15-9-20(30)35-24(14-7-8-33-12-14)26(15,4)23(31)21-22(13)34-18-11-17(28)25(2,3)16(27(18,21)5)10-19(29)32-6/h7-9,12,16-18,21,23-24,28,31H,10-11H2,1-6H3/t16-,17+,18-,21+,23-,24-,26-,27+/m0/s1

InChI Key

NNWZTQCNNZADGU-COYQULAHSA-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 G (NP0331269)

MOL for NP0331269 (Cipacinerasin G)

3D MOL for NP0331269 (Cipacinerasin G)

3D SDF for NP0331269 (Cipacinerasin G)

3D-SDF for NP0331269 (Cipacinerasin G)

PDB for NP0331269 (Cipacinerasin G)

3D PDB for NP0331269 (Cipacinerasin G)

SMILES for NP0331269 (Cipacinerasin G)

INCHI for NP0331269 (Cipacinerasin G)

Structure for NP0331269 (Cipacinerasin G)

3D Structure for NP0331269 (Cipacinerasin G)