NP-MRD: Showing NP-Card for Magnesium complex of 9,10-dehydrofusaric acid (NP0351642)

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Record Information

Version

2.0

Created at

2025-10-06 20:50:15 UTC

Updated at

2025-10-07 01:01:25 UTC

NP-MRD ID

NP0351642

Natural Product DOI

https://doi.org/10.57994/4710

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Magnesium complex of 9,10-dehydrofusaric acid

Description

Magnesium complex of 9,10-dehydrofusaric acid was first documented in 2025 (PMID: 40893048).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04122314022D          

 27 30  0  0  0  0            999 V2000
    1.7263    2.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    1.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.4125    0.0000 Mg  0  6  0  0  0  0  0  0  0  0  0  0
    3.1759    0.4987    0.0000 N   0  3  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.6275    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
    4.8169    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
    4.9662    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921    2.2423    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
    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 N   0  3  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
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -3.0972    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
    0.3789    1.1662    0.0000 C   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  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  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 17  2  0  0  0  0
  5 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  3   4  -2   5   1  19   1
M  END


  Mrv2104 04122314022D          

 27 30  0  0  0  0            999 V2000
    1.7263    2.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    1.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.4125    0.0000 Mg  0  6  0  0  0  0  0  0  0  0  0  0
    3.1759    0.4987    0.0000 N   0  3  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.6275    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
    4.8169    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
    4.9662    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921    2.2423    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
    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 N   0  3  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
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -3.0972    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
    0.3789    1.1662    0.0000 C   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  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  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 17  2  0  0  0  0
  5 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  3   4  -2   5   1  19   1
M  END
> <DATABASE_ID>
NP0351642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCCC1=C[N+]2=C(C=C1)C(=O)O[Mg--]21OC(=O)C2=[N+]1C=C(CCC=C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/2C10H11NO2.Mg/c2*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h2*2,5-7H,1,3-4H2,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
DBGOPQDAOJKNIR-UHFFFAOYSA-L

> <FORMULA>
C20H20MgN2O4

> <MOLECULAR_WEIGHT>
376.695

> <EXACT_MASS>
376.12734883

$$$$

HEADER    PROTEIN                                 12-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-23         0                                  
HETATM    1  O   UNK     0       3.222   4.578   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.383   3.046   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.717   2.276   0.000  0.00  0.00           O+0
HETATM    4 Mg   UNK     0       4.397   0.770   0.000  0.00  0.00          Mg-2
HETATM    5  N   UNK     0       5.928   0.931   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       6.555  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.410  -1.506   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.077  -0.736   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.571  -3.038   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.086  -0.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.991   0.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.365   2.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.270   3.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.802   3.101   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.707   4.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.239   4.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.834   2.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.239   2.016   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.865   0.609   0.000  0.00  0.00           N+1
HETATM   20  C   UNK     0       1.960  -0.637   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.428  -0.476   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.477  -1.722   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.150  -3.129   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.756  -4.375   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.129  -5.781   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.198   0.931   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.707   2.177   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8   19                                             
CONECT    5    4    6   17                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   12    5                                                       
CONECT   18    2   19   27                                                  
CONECT   19   18    4   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀MgN₂O₄

Average Mass

376.6950 Da

Monoisotopic Mass

376.12735 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C=CCCC1=C[N+]2=C(C=C1)C(=O)O[Mg--]21OC(=O)C2=[N+]1C=C(CCC=C)C=C2

InChI Identifier

InChI=1S/2C10H11NO2.Mg/c2*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h2*2,5-7H,1,3-4H2,(H,12,13);/q;;+2/p-2

InChI Key

DBGOPQDAOJKNIR-UHFFFAOYSA-L

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	vitor_mazu@hotmail.com	Universidade de São Paulo	Vitor de Souza Mazucato	2025-10-06	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fusarium guttiforme		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 Magnesium complex of 9,10-dehydrofusaric acid (NP0351642)

MOL for NP0351642 (Magnesium complex of 9,10-dehydrofusaric acid)

3D MOL for NP0351642 (Magnesium complex of 9,10-dehydrofusaric acid)

3D SDF for NP0351642 (Magnesium complex of 9,10-dehydrofusaric acid)

3D-SDF for NP0351642 (Magnesium complex of 9,10-dehydrofusaric acid)

PDB for NP0351642 (Magnesium complex of 9,10-dehydrofusaric acid)

3D PDB for NP0351642 (Magnesium complex of 9,10-dehydrofusaric acid)

SMILES for NP0351642 (Magnesium complex of 9,10-dehydrofusaric acid)

INCHI for NP0351642 (Magnesium complex of 9,10-dehydrofusaric acid)

Structure for NP0351642 (Magnesium complex of 9,10-dehydrofusaric acid)

3D Structure for NP0351642 (Magnesium complex of 9,10-dehydrofusaric acid)