NP-MRD: Showing NP-Card for Yuccalide A (NP0331446)

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Record Information

Version

1.0

Created at

2023-01-14 16:18:38 UTC

Updated at

2024-04-19 09:41:28 UTC

NP-MRD ID

NP0331446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Yuccalide A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652301142317182D          

 40 45  0  0  1  0            999 V2000
    5.6571    0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    4.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    5.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    4.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    4.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5270    1.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2806    1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    2.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 18 37  2  0  0  0  0
 16 38  2  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv1652301142317182D          

 40 45  0  0  1  0            999 V2000
    5.6571    0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    4.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    5.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    4.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    4.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5270    1.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2806    1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    2.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 18 37  2  0  0  0  0
 16 38  2  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(=O)[C@]3([C@@H](OC4=C3C(O)=CC(O)=C4)C3=CC=C(O)C=C3)C2=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O10/c1-38-26-22(36)10-16(3-2-14-8-18(32)11-19(33)9-14)24-27(26)40-29(37)30(24)25-21(35)12-20(34)13-23(25)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+/t28-,30+/m0/s1

> <INCHI_KEY>
AXXVTNVJZLPKHY-FZYPHZKQSA-N

> <FORMULA>
C30H22O10

> <MOLECULAR_WEIGHT>
542.496

> <EXACT_MASS>
542.121296908

$$$$

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      10.560   0.142   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.991   0.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.365   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.834   2.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.519   3.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.190   4.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.272   6.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.982   6.966   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.065   8.503   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.774   9.344   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.438   9.201   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.728   8.360   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.101   9.058   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.646   6.823   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.928   0.931   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.555  -0.476   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.410  -1.506   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.077  -0.736   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.397   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.717   2.276   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.124   2.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.285   4.434   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.692   5.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.938   4.155   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.344   4.782   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.777   2.624   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.370   1.998   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.383   3.046   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.239   2.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.865   0.609   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.960  -0.637   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.190  -2.479   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.428  -0.476   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.198   0.931   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.822   1.129   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.707   2.177   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.861  -1.619   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.086  -0.637   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.776  -2.117   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.333  -2.510   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7                                                       
CONECT   15    4   16   19                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   15   20   30                                             
CONECT   20   19   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   20   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   19   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   18                                                            
CONECT   38   16    2   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂O₁₀

Average Mass

542.4960 Da

Monoisotopic Mass

542.12130 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=O)[C@]3([C@@H](OC4=C3C(O)=CC(O)=C4)C3=CC=C(O)C=C3)C2=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1O

InChI Identifier

InChI=1S/C30H22O10/c1-38-26-22(36)10-16(3-2-14-8-18(32)11-19(33)9-14)24-27(26)40-29(37)30(24)25-21(35)12-20(34)13-23(25)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+/t28-,30+/m0/s1

InChI Key

AXXVTNVJZLPKHY-FZYPHZKQSA-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 Yuccalide A (NP0331446)

MOL for NP0331446 (Yuccalide A)

3D MOL for NP0331446 (Yuccalide A)

3D SDF for NP0331446 (Yuccalide A)

3D-SDF for NP0331446 (Yuccalide A)

PDB for NP0331446 (Yuccalide A)

3D PDB for NP0331446 (Yuccalide A)

SMILES for NP0331446 (Yuccalide A)

INCHI for NP0331446 (Yuccalide A)

Structure for NP0331446 (Yuccalide A)

3D Structure for NP0331446 (Yuccalide A)