NP-MRD: Showing NP-Card for Gloriosaol A (NP0331450)

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Record Information

Version

1.0

Created at

2023-01-14 16:27:07 UTC

Updated at

2024-04-19 09:41:35 UTC

NP-MRD ID

NP0331450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gloriosaol A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652301142317272D          

 60 69  0  0  1  0            999 V2000
    4.0245    5.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652301142317272D          

 60 69  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0331450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(\C=C/C2=C3C(OC(=O)[C@@]33[C@@H](OC4=C3C(O)=CC(O)=C4)C3=CC=C(O)C=C3)=CC(O)=C2)C2=C1OC(=O)[C@@]21[C@@H](OC2=C1C(O)=CC(O)=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2-/t40-,41-,44-,45-/m0/s1

> <INCHI_KEY>
GOKWLJPUFBDARA-QFHCGTQCSA-N

> <FORMULA>
C45H30O15

> <MOLECULAR_WEIGHT>
810.72

> <EXACT_MASS>
810.158470266

$$$$

HEADER    PROTEIN                                 14-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JAN-23         0                                  
HETATM    1  O   UNK     0       7.512   9.502   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.277   8.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.116   9.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.659   8.886   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.313   9.634   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.186   8.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.836   7.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.485   5.792   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.997   5.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.008   6.658   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.520   6.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.020   4.906   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.772   5.418   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.223   3.779   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.497   4.040   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.358   4.743   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.012   5.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.307   7.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.854   8.013   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.928   9.892   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.311   7.513   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.606   6.002   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.116   5.454   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.445   4.990   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.234   9.120   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.364   7.375   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.526   6.363   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.791   4.567   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.063   3.046   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.834   2.177   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.928   0.931   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.555  -0.476   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.410  -1.506   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.077  -0.736   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.397   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.717   2.276   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.124   2.903   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.285   4.434   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.692   5.061   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.938   4.155   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.676   4.218   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.777   2.624   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.370   1.998   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.383   3.046   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.239   2.016   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.865   0.609   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.960  -0.637   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.320  -2.493   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.428  -0.476   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.198   0.931   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.797   0.724   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.707   2.177   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.806  -1.596   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.086  -0.637   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.991   0.609   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.388  -0.277   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.365   2.016   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.982   6.863   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.466  10.992   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.723  11.982   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4   59                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8   18   26                                             
CONECT    8    7    9   16                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16    8   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17    7   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25    6                                                            
CONECT   26    4    7   27                                                  
CONECT   27   26   28   58                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   57                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   54                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   53                                                  
CONECT   35   34   31   36   46                                             
CONECT   36   35   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
CONECT   44   36   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   35   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45                                                       
CONECT   53   34                                                            
CONECT   54   32   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   30                                                       
CONECT   58   27    2                                                       
CONECT   59    3   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₀O₁₅

Average Mass

810.7200 Da

Monoisotopic Mass

810.15847 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(\C=C/C2=C3C(OC(=O)[C@@]33[C@@H](OC4=C3C(O)=CC(O)=C4)C3=CC=C(O)C=C3)=CC(O)=C2)C2=C1OC(=O)[C@@]21[C@@H](OC2=C1C(O)=CC(O)=C2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2-/t40-,41-,44-,45-/m0/s1

InChI Key

GOKWLJPUFBDARA-QFHCGTQCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.79 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.2 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

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 Gloriosaol A (NP0331450)

MOL for NP0331450 (Gloriosaol A)

3D MOL for NP0331450 (Gloriosaol A)

3D SDF for NP0331450 (Gloriosaol A)

3D-SDF for NP0331450 (Gloriosaol A)

PDB for NP0331450 (Gloriosaol A)

3D PDB for NP0331450 (Gloriosaol A)

SMILES for NP0331450 (Gloriosaol A)

INCHI for NP0331450 (Gloriosaol A)

Structure for NP0331450 (Gloriosaol A)

3D Structure for NP0331450 (Gloriosaol A)