NP-MRD: Showing NP-Card for Talaroxanthone (NP0332845)

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Record Information

Version

1.0

Created at

2024-04-25 21:45:59 UTC

Updated at

2024-04-28 18:21:11 UTC

NP-MRD ID

NP0332845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talaroxanthone

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01082300222D          

 46 51  0  0  1  0            999 V2000
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M  END


  Mrv2104 01082300222D          

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   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0332845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OC3=C(C(O)=CC=C3C3=C4OC5([C@H](O)[C@H](C)CC(O)=C5C(=O)C4=C(O)C=C3)C(=O)OC)C(=O)C1=C(O)C[C@@H](C)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-11-9-17(35)21-23(37)19-15(33)7-5-13(25(19)45-31(21,27(11)39)29(41)43-3)14-6-8-16(34)20-24(38)22-18(36)10-12(2)28(40)32(22,30(42)44-4)46-26(14)20/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27-,28-,31?,32?/m1/s1

> <INCHI_KEY>
ISZKIEBUBOALCU-AWPNQZLZSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

$$$$

HEADER    PROTEIN                                 08-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-23         0                                  
HETATM    1  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.961  -4.753   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.906  -6.636   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   16                                             
CONECT    6    5    7    9                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2                                                       
CONECT   12    5   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16    5   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17    7   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25   46                                                  
CONECT   25   24   26   42                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32   40                                             
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   27   33   35                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   27   41                                                  
CONECT   41   40                                                            
CONECT   42   25   33   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   24                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀O₁₄

Average Mass

638.5780 Da

Monoisotopic Mass

638.16356 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC3=C(C(O)=CC=C3C3=C4OC5([C@H](O)[C@H](C)CC(O)=C5C(=O)C4=C(O)C=C3)C(=O)OC)C(=O)C1=C(O)C[C@@H](C)[C@H]2O

InChI Identifier

InChI=1S/C32H30O14/c1-11-9-17(35)21-23(37)19-15(33)7-5-13(25(19)45-31(21,27(11)39)29(41)43-3)14-6-8-16(34)20-24(38)22-18(36)10-12(2)28(40)32(22,30(42)44-4)46-26(14)20/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27-,28-,31?,32?/m1/s1

InChI Key

ISZKIEBUBOALCU-AWPNQZLZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	moysesaraujo@ufam.edu.br	Federal University of Amazonas	Moysés Batista de Araújo Júnior	2024-04-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	moysesaraujo@ufam.edu.br	Federal University of Amazonas	Moysés Batista de Araújo Júnior	2024-04-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp.		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 Talaroxanthone (NP0332845)

MOL for NP0332845 (Talaroxanthone)

3D MOL for NP0332845 (Talaroxanthone)

3D SDF for NP0332845 (Talaroxanthone)

3D-SDF for NP0332845 (Talaroxanthone)

PDB for NP0332845 (Talaroxanthone)

3D PDB for NP0332845 (Talaroxanthone)

SMILES for NP0332845 (Talaroxanthone)

INCHI for NP0332845 (Talaroxanthone)

Structure for NP0332845 (Talaroxanthone)

3D Structure for NP0332845 (Talaroxanthone)