NP-MRD: Showing NP-Card for Versilulin B (NP0351768)

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Record Information

Version

2.0

Created at

2025-11-05 03:33:09 UTC

Updated at

2025-12-20 02:38:44 UTC

NP-MRD ID

NP0351768

Natural Product DOI

https://doi.org/10.57994/4838

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Versilulin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112320452D          

 24 27  0  0  1  0            999 V2000
    2.8790   -0.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.8496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8029    0.7717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2879    1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014    1.1842    0.0000 C   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
    5.2159   -0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -0.0533    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    0.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -0.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5335   -1.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1879    2.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18  2  1  0  0  0  0
 18 19  1  6  0  0  0
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)[C@@]2(O)CC(=O)[C@@H](O)[C@@H]1[C@@]21OC2=C(O1)C(C)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O7/c1-7-4-12(20)16(22)6-10(19)14(21)13(7)17(16)23-11-5-9(18)3-8(2)15(11)24-17/h3-5,13-14,18,21-22H,6H2,1-2H3/t13-,14-,16+,17+/m1/s1

> <INCHI_KEY>
BZRNAAUIHSLPJJ-JHNDHUHGSA-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       5.374  -1.071   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.119  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.875   1.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.452   3.266   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.374   3.952   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.862   3.453   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.365   1.441   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.271   2.686   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.735   2.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.069   2.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.069   4.521   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.403   2.211   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.403   0.671   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.736  -0.099   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.069  -0.099   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   0.195   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.862  -0.572   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.862  -2.112   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.440   2.863   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.351   3.952   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.850   1.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.440   0.018   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.690   1.441   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   20                                                  
CONECT    7    6    8   17   18                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16    9   15   17                                                  
CONECT   17   16    7                                                       
CONECT   18    7    2   19   23                                             
CONECT   19   18                                                            
CONECT   20    6   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
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=CC(=O)[C@@]2(O)CC(=O)[C@@H](O)[C@@H]1[C@@]21OC2=C(O1)C(C)=CC(O)=C2

InChI Identifier

InChI=1S/C17H16O7/c1-7-4-12(20)16(22)6-10(19)14(21)13(7)17(16)23-11-5-9(18)3-8(2)15(11)24-17/h3-5,13-14,18,21-22H,6H2,1-2H3/t13-,14-,16+,17+/m1/s1

InChI Key

BZRNAAUIHSLPJJ-JHNDHUHGSA-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	¹³C NMR Spectrum (1D, 126 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
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
1D NMR	¹H NMR Spectrum (1D, 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
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
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
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
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 B (NP0351768)

MOL for NP0351768 (Versilulin B)

3D MOL for NP0351768 (Versilulin B)

3D SDF for NP0351768 (Versilulin B)

3D-SDF for NP0351768 (Versilulin B)

PDB for NP0351768 (Versilulin B)

3D PDB for NP0351768 (Versilulin B)

SMILES for NP0351768 (Versilulin B)

INCHI for NP0351768 (Versilulin B)

Structure for NP0351768 (Versilulin B)

3D Structure for NP0351768 (Versilulin B)