NP-MRD: Showing NP-Card for Euphpronoid J (NP0351991)

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Record Information

Version

2.0

Created at

2025-12-10 08:37:36 UTC

Updated at

2025-12-17 01:43:23 UTC

NP-MRD ID

NP0351991

Natural Product DOI

https://doi.org/10.57994/5064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Euphpronoid J

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01082305562D          

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M  END


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M  END
> <DATABASE_ID>
NP0351991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@H](OC(=O)C3=CC=CC=C3)[C@@]34CO[C@@](C)([C@@H](OC(=O)C5=CC=CC=C5)[C@]5(C[C@H](C)[C@H](OC(=O)CCC)[C@]5([H])[C@H]3OC(C)=O)OC(C)=O)[C@]4([H])[C@@]1([H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H50O11/c1-8-15-30(45)51-33-23(2)21-42(53-25(4)44)32(33)35(49-24(3)43)41-22-48-40(7,38(42)52-37(47)27-18-13-10-14-19-27)34(41)31-28(39(31,5)6)20-29(41)50-36(46)26-16-11-9-12-17-26/h9-14,16-19,23,28-29,31-35,38H,8,15,20-22H2,1-7H3/t23-,28-,29+,31-,32+,33-,34-,35+,38+,40+,41+,42+/m0/s1

> <INCHI_KEY>
LFZUTWRYOVWGPC-TUGRAELASA-N

> <FORMULA>
C42H50O11

> <MOLECULAR_WEIGHT>
730.851

> <EXACT_MASS>
730.33531243

$$$$

HEADER    PROTEIN                                 08-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-23         0                                  
HETATM    1  H   UNK     0       4.876   2.883   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.381   2.513   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.377   0.973   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.042   0.206   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.039  -1.334   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.703  -2.101   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.700  -3.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.032  -4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.028  -5.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.693  -6.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.639  -5.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.636  -4.408   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.629  -1.328   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.710   0.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.713   2.519   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -0.827   2.522   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       2.049   3.286   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.717   4.059   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.855   5.593   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.677   4.713   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       2.286   1.764   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       4.871   0.967   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.626  -0.375   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.841  -1.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.595  -3.043   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.301  -1.682   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.483   4.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.569   5.445   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.688   2.887   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.058   1.392   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.978   4.576   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.208   6.099   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.004   7.059   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.234   8.582   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.030   9.543   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.261  11.065   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.694  11.627   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.898  10.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.668   9.144   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.570   6.497   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.296   3.781   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.286   5.321   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.614   6.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.603   7.640   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.953   5.340   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.667   2.286   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0       6.376   0.919   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0       7.203   2.176   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.017   0.869   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.556   0.920   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.370  -0.387   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.909  -0.336   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.723  -1.643   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.281   2.279   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.782   3.603   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.277   3.973   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.604   4.595   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17   27                                             
CONECT    3    2    4   22   30                                             
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    6                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15    2   18   21                                             
CONECT   18   17   15   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22    3   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    2   28   29   31                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29    3                                                       
CONECT   31   27   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   33                                                            
CONECT   41   31   42   46   57                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   22   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49   55                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   50                                                            
CONECT   55   48   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   41                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₀O₁₁

Average Mass

730.8510 Da

Monoisotopic Mass

730.33531 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@H](OC(=O)C3=CC=CC=C3)[C@@]34CO[C@@](C)([C@@H](OC(=O)C5=CC=CC=C5)[C@]5(C[C@H](C)[C@H](OC(=O)CCC)[C@]5([H])[C@H]3OC(C)=O)OC(C)=O)[C@]4([H])[C@@]1([H])C2(C)C

InChI Identifier

InChI=1S/C42H50O11/c1-8-15-30(45)51-33-23(2)21-42(53-25(4)44)32(33)35(49-24(3)43)41-22-48-40(7,38(42)52-37(47)27-18-13-10-14-19-27)34(41)31-28(39(31,5)6)20-29(41)50-36(46)26-16-11-9-12-17-26/h9-14,16-19,23,28-29,31-35,38H,8,15,20-22H2,1-7H3/t23-,28-,29+,31-,32+,33-,34-,35+,38+,40+,41+,42+/m0/s1

InChI Key

LFZUTWRYOVWGPC-TUGRAELASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Sun Yat-Sen University	Shu-Qi Wu	2025-12-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Sun Yat-Sen University	Shu-Qi Wu	2025-12-10	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Sun Yat-Sen University	Shu-Qi Wu	2025-12-10	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Sun Yat-Sen University	Shu-Qi Wu	2025-12-10	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Sun Yat-Sen University	Shu-Qi Wu	2025-12-10	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Sun Yat-Sen University	Shu-Qi Wu	2025-12-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	[email protected]	Sun Yat-Sen University	Shu-Qi Wu	2025-12-10	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia Euphorbia prolifera		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 Euphpronoid J (NP0351991)

MOL for NP0351991 (Euphpronoid J)

3D MOL for NP0351991 (Euphpronoid J)

3D SDF for NP0351991 (Euphpronoid J)

3D-SDF for NP0351991 (Euphpronoid J)

PDB for NP0351991 (Euphpronoid J)

3D PDB for NP0351991 (Euphpronoid J)

SMILES for NP0351991 (Euphpronoid J)

INCHI for NP0351991 (Euphpronoid J)

Structure for NP0351991 (Euphpronoid J)

3D Structure for NP0351991 (Euphpronoid J)