NP-MRD: Showing NP-Card for Isoaustalide F (NP0331327)

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Record Information

Version

2.0

Created at

2022-12-22 20:13:01 UTC

Updated at

2024-09-03 04:15:23 UTC

NP-MRD ID

NP0331327

Natural Product DOI

https://doi.org/10.57994/0248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoaustalide F

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222221132D          

 36 41  0  0  1  0            999 V2000
    5.7518    1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    1.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -1.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5639   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -1.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1688   -1.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -0.5722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2066    0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -0.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9390    0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    1.1392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1943    1.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9126    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -0.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.3311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4249   -0.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108   -0.0790    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 10 28  1  6  0  0  0
 10 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END


  Mrv1652312222221132D          

 36 41  0  0  1  0            999 V2000
    5.7518    1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    1.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -1.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5639   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -1.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1688   -1.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -0.5722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2066    0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -0.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9390    0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    1.1392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1943    1.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9126    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -0.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.3311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4249   -0.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108   -0.0790    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 10 28  1  6  0  0  0
 10 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3=C(O[C@@]1(C)C[C@@H](O)[C@@]14O[C@@](OC)(OC1(C)C)[C@@H](O)C[C@]24C)C(C)=C1COC(=O)C1=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-12-14-11-32-21(29)18(14)20(30-6)13-8-15-23(4)9-17(28)26(31-7)34-22(2,3)25(23,35-26)16(27)10-24(15,5)33-19(12)13/h15-17,27-28H,8-11H2,1-7H3/t15-,16-,17+,23-,24+,25-,26+/m1/s1

> <INCHI_KEY>
ALJZEGCNMPANDZ-DTKYZAPSSA-N

> <FORMULA>
C26H34O9

> <MOLECULAR_WEIGHT>
490.549

> <EXACT_MASS>
490.220282675

$$$$

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      10.737   2.460   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.501   0.938   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.131   0.234   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.691   0.781   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.445   2.301   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.639   3.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.498  -0.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.744  -1.712   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.550  -2.685   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.111  -2.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.919  -3.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.470  -2.604   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.315  -3.623   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.119  -1.068   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.386   0.045   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.403  -0.023   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.619   0.922   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.179   1.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.661   2.127   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.363   3.637   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.552   1.061   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.703   2.084   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.165   1.599   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.466  -0.266   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.480  -1.556   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.605  -2.607   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.179  -3.066   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.365  -3.657   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.865  -0.618   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       2.660  -1.577   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       5.058   0.355   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.183  -2.259   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.430  -3.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.377  -1.286   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.899  -1.522   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.593  -0.147   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   31                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28   29                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   25                                             
CONECT   15   14   21                                                       
CONECT   16   14   17   18   29                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22   24                                             
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   14   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   10                                                            
CONECT   29   10   16   30   31                                             
CONECT   30   29                                                            
CONECT   31   29    7                                                       
CONECT   32    8   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    3   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₉

Average Mass

490.5490 Da

Monoisotopic Mass

490.22028 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(O[C@@]1(C)C[C@@H](O)[C@@]14O[C@@](OC)(OC1(C)C)[C@@H](O)C[C@]24C)C(C)=C1COC(=O)C1=C3OC

InChI Identifier

InChI=1S/C26H34O9/c1-12-14-11-32-21(29)18(14)20(30-6)13-8-15-23(4)9-17(28)26(31-7)34-22(2,3)25(23,35-26)16(27)10-24(15,5)33-19(12)13/h15-17,27-28H,8-11H2,1-7H3/t15-,16-,17+,23-,24+,25-,26+/m1/s1

InChI Key

ALJZEGCNMPANDZ-DTKYZAPSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	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 Isoaustalide F (NP0331327)

MOL for NP0331327 (Isoaustalide F)

3D MOL for NP0331327 (Isoaustalide F)

3D SDF for NP0331327 (Isoaustalide F)

3D-SDF for NP0331327 (Isoaustalide F)

PDB for NP0331327 (Isoaustalide F)

3D PDB for NP0331327 (Isoaustalide F)

SMILES for NP0331327 (Isoaustalide F)

INCHI for NP0331327 (Isoaustalide F)

Structure for NP0331327 (Isoaustalide F)

3D Structure for NP0331327 (Isoaustalide F)