NP-MRD: Showing NP-Card for anthracaurisin A (NP0353960)

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Record Information

Version

2.0

Created at

2026-04-16 10:59:52 UTC

Updated at

2026-06-18 09:35:32 UTC

NP-MRD ID

NP0353960

Natural Product DOI

https://doi.org/10.57994/8526

Secondary Accession Numbers

None

Natural Product Identification

Common Name

anthracaurisin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05152308072D          

 42 47  0  0  1  0            999 V2000
    1.8077   -3.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -2.9260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0876   -3.2764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1145   -2.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -4.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -4.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -5.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -4.7960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6518   -5.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7060   -3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5570   -3.3243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6595   -4.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 35  1  0  0  0  0
 39 26  1  0  0  0  0
 39 40  1  1  0  0  0
 41 39  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END


  Mrv2104 05152308072D          

 42 47  0  0  1  0            999 V2000
    1.8077   -3.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -2.9260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0876   -3.2764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1145   -2.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -4.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -4.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -5.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -4.7960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6518   -5.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -6.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -4.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -4.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0589   -3.3722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8810   -3.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5073   -2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.8781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2627   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4260   -1.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5740   -0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0871   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1591   -2.7603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4295   -3.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -3.3243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6595   -4.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
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 22 20  1  0  0  0  0
  3 22  1  6  0  0  0
 22 23  1  1  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
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 29 27  1  0  0  0  0
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 31 33  2  0  0  0  0
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 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 35  1  0  0  0  0
 39 26  1  0  0  0  0
 39 40  1  1  0  0  0
 41 39  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0353960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1([C@H](C)[C@@]2(C)[C@@H]3[C@H]([C@@H](OC(C)=O)C(O)=C2C1=O)C3(C)C)[C@@]1([H])[C@H](C)[C@@]2(C)[C@@H]3[C@H]([C@@H](OC(C)=O)C(O)=C2C1=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O8/c1-11-15(21(35)17-23(37)25(39-13(3)33)19-27(29(19,5)6)31(11,17)9)16-12(2)32(10)18(22(16)36)24(38)26(40-14(4)34)20-28(32)30(20,7)8/h11-12,15-16,19-20,25-28,37-38H,1-10H3/t11-,12-,15+,16+,19-,20-,25+,26+,27+,28+,31+,32+/m0/s1

> <INCHI_KEY>
RGJXGGKEBQNIQH-IUTXIYRXSA-N

> <FORMULA>
C32H42O8

> <MOLECULAR_WEIGHT>
554.68

> <EXACT_MASS>
554.287968312

$$$$

HEADER    PROTEIN                                 15-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-23         0                                  
HETATM    1  H   UNK     0       3.374  -7.001   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.424  -5.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.030  -6.116   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       2.080  -4.577   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       1.740  -7.628   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.793  -8.752   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.212  -7.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.669  -9.083   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.014 -10.477   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.203  -8.952   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.083 -10.216   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.618 -10.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.498 -11.349   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.272  -8.691   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.857  -7.558   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.977  -6.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.511  -6.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.041  -4.718   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.051  -6.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.442  -6.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.947  -4.970   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.682  -5.372   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.490  -3.844   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.715  -3.949   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.662  -2.826   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.243  -3.758   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.123  -2.495   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.469  -1.101   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.658  -2.625   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.538  -1.362   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.073  -1.492   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.953  -0.229   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.727  -2.887   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.312  -4.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.431  -5.283   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.966  -5.414   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.496  -6.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.506  -5.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.897  -5.152   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.402  -6.607   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.773  -6.205   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.964  -7.733   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24   41                                             
CONECT    3    2    4    5   22                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   15   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16    7   21   22                                             
CONECT   21   20                                                            
CONECT   22   20    3   23                                                  
CONECT   23   22                                                            
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   34   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   26   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    2   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₈

Average Mass

554.6800 Da

Monoisotopic Mass

554.28797 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1([C@H](C)[C@@]2(C)[C@@H]3[C@H]([C@@H](OC(C)=O)C(O)=C2C1=O)C3(C)C)[C@@]1([H])[C@H](C)[C@@]2(C)[C@@H]3[C@H]([C@@H](OC(C)=O)C(O)=C2C1=O)C3(C)C

InChI Identifier

InChI=1S/C32H42O8/c1-11-15(21(35)17-23(37)25(39-13(3)33)19-27(29(19,5)6)31(11,17)9)16-12(2)32(10)18(22(16)36)24(38)26(40-14(4)34)20-28(32)30(20,7)8/h11-12,15-16,19-20,25-28,37-38H,1-10H3/t11-,12-,15+,16+,19-,20-,25+,26+,27+,28+,31+,32+/m0/s1

InChI Key

RGJXGGKEBQNIQH-IUTXIYRXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	[email protected]	University of Florida	Bastien Petit	2026-04-16	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anthracophyllum discolor		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

Showing NP-Card for anthracaurisin A (NP0353960)

MOL for NP0353960 (anthracaurisin A)

3D MOL for NP0353960 (anthracaurisin A)

3D SDF for NP0353960 (anthracaurisin A)

3D-SDF for NP0353960 (anthracaurisin A)

PDB for NP0353960 (anthracaurisin A)

3D PDB for NP0353960 (anthracaurisin A)

SMILES for NP0353960 (anthracaurisin A)

INCHI for NP0353960 (anthracaurisin A)

Structure for NP0353960 (anthracaurisin A)

3D Structure for NP0353960 (anthracaurisin A)