NP-MRD: Showing NP-Card for Versilulin A (NP0351769)

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Record Information

Version

2.0

Created at

2025-11-05 03:33:42 UTC

Updated at

2025-12-20 02:38:41 UTC

NP-MRD ID

NP0351769

Natural Product DOI

https://doi.org/10.57994/4839

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Versilulin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112320452D          

 24 27  0  0  1  0            999 V2000
    1.5335    1.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7713    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.0246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7713   -0.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1879   -1.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    0.0533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2879    0.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  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
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
 11 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13  2  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 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
 15 23  1  0  0  0  0
  6 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(O[C@]3(O2)[C@@H]2[C@@H](O)C(=O)C[C@@]3(O)C(=O)C=C2C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O7/c1-7-3-9(18)15-11(4-7)23-17(24-15)13-8(2)5-12(20)16(17,22)6-10(19)14(13)21/h3-5,13-14,18,21-22H,6H2,1-2H3/t13-,14-,16+,17+/m0/s1

> <INCHI_KEY>
QCWBAUQQZKKYEF-XJNFMUPTSA-N

> <FORMULA>
C17H16O7

> <MOLECULAR_WEIGHT>
332.308

> <EXACT_MASS>
332.089602855

$$$$

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  O   UNK     0       2.862   3.652   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.862   2.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.440   1.522   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.850   0.099   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.690   0.099   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.119   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.875   0.099   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.452  -1.726   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.374  -2.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.862  -1.913   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.440  -1.323   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.351  -2.412   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.365   0.099   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.271   1.345   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.735   0.869   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.735  -0.671   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.271  -1.146   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.069  -1.441   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.069  -2.981   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.403  -0.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.403   0.869   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.736   1.639   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.069   1.639   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.374   2.611   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4                                                            
CONECT    6    2    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10    2   14   17                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15                                                       
CONECT   24    6                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₆O₇

Average Mass

332.3080 Da

Monoisotopic Mass

332.08960 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(O[C@]3(O2)[C@@H]2[C@@H](O)C(=O)C[C@@]3(O)C(=O)C=C2C)C(O)=C1

InChI Identifier

InChI=1S/C17H16O7/c1-7-3-9(18)15-11(4-7)23-17(24-15)13-8(2)5-12(20)16(17,22)6-10(19)14(13)21/h3-5,13-14,18,21-22H,6H2,1-2H3/t13-,14-,16+,17+/m0/s1

InChI Key

QCWBAUQQZKKYEF-XJNFMUPTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	20231018@zknu.edu.cn	Zhoukou Normal University	Wang Biao	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 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 A (NP0351769)

MOL for NP0351769 (Versilulin A)

3D MOL for NP0351769 (Versilulin A)

3D SDF for NP0351769 (Versilulin A)

3D-SDF for NP0351769 (Versilulin A)

PDB for NP0351769 (Versilulin A)

3D PDB for NP0351769 (Versilulin A)

SMILES for NP0351769 (Versilulin A)

INCHI for NP0351769 (Versilulin A)

Structure for NP0351769 (Versilulin A)

3D Structure for NP0351769 (Versilulin A)