NP-MRD: Showing NP-Card for Versilulin D (NP0351770)

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Record Information

Version

2.0

Created at

2025-11-05 03:34:16 UTC

Updated at

2025-12-20 02:38:45 UTC

NP-MRD ID

NP0351770

Natural Product DOI

https://doi.org/10.57994/4840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Versilulin D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112320462D          

 38 43  0  0  0  0            999 V2000
    0.7765    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -2.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    0.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    0.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -5.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -3.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -2.3723    0.0000 O   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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 29 37  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 38  1  0  0  0  0
M  END


  Mrv2104 05112320462D          

 38 43  0  0  0  0            999 V2000
    0.7765    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -2.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    0.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    0.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -5.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -3.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -2.3723    0.0000 O   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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 29 37  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(OC3=C(O)C(O)=C4C(CC5=C(OC6=C4C(C)=CC(O)=C6O)C(O)=C(O)C=C5C)=C3O2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O10/c1-9-4-16(31)26-17(5-9)36-25-13-8-12-10(2)6-14(29)20(32)24(12)37-27-18(11(3)7-15(30)21(27)33)19(13)22(34)23(35)28(25)38-26/h4-7,29-35H,8H2,1-3H3

> <INCHI_KEY>
TUGVGWWWCYQDHM-UHFFFAOYSA-N

> <FORMULA>
C28H22O10

> <MOLECULAR_WEIGHT>
518.474

> <EXACT_MASS>
518.121296908

$$$$

HEADER    PROTEIN                                 11-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-23         0                                  
HETATM    1  C   UNK     0       1.450   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.525  -0.256   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.003  -0.071   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.928  -1.303   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.456  -1.119   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.323  -2.719   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.247  -3.951   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.206  -2.904   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.130  -1.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.655  -1.454   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.839   0.075   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.953   1.334   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.255   0.680   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.440   2.209   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.487  -0.244   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.904   0.361   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.136  -0.563   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.552   0.041   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.736   1.570   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.784  -0.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.599  -2.412   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.831  -3.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.183  -3.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.951  -2.092   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.535  -2.697   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.303  -1.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.887  -2.378   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.105  -3.903   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.181  -5.135   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.131  -6.346   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.656  -6.128   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.558  -7.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.033  -7.993   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.459  -9.422   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.082  -6.781   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.442  -6.999   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.656  -5.352   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.424  -4.428   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   38                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   17   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   15   25   27                                                  
CONECT   27   26   10   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   29   35   38                                                  
CONECT   38   37    8                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂O₁₀

Average Mass

518.4740 Da

Monoisotopic Mass

518.12130 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(OC3=C(O)C(O)=C4C(CC5=C(OC6=C4C(C)=CC(O)=C6O)C(O)=C(O)C=C5C)=C3O2)C(O)=C1

InChI Identifier

InChI=1S/C28H22O10/c1-9-4-16(31)26-17(5-9)36-25-13-8-12-10(2)6-14(29)20(32)24(12)37-27-18(11(3)7-15(30)21(27)33)19(13)22(34)23(35)28(25)38-26/h4-7,29-35H,8H2,1-3H3

InChI Key

TUGVGWWWCYQDHM-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus versicolor		Not Available
Aspergillus versicolor		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 Versilulin D (NP0351770)

MOL for NP0351770 (Versilulin D)

3D MOL for NP0351770 (Versilulin D)

3D SDF for NP0351770 (Versilulin D)

3D-SDF for NP0351770 (Versilulin D)

PDB for NP0351770 (Versilulin D)

3D PDB for NP0351770 (Versilulin D)

SMILES for NP0351770 (Versilulin D)

INCHI for NP0351770 (Versilulin D)

Structure for NP0351770 (Versilulin D)

3D Structure for NP0351770 (Versilulin D)