NP-MRD: Showing NP-Card for Iron complex of fusaric acid (NP0351640)

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Record Information

Version

2.0

Created at

2025-10-06 20:45:22 UTC

Updated at

2025-10-07 01:01:24 UTC

NP-MRD ID

NP0351640

Natural Product DOI

https://doi.org/10.57994/4708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Iron complex of fusaric acid

Description

Iron complex of fusaric acid was first documented in 2025 (PMID: 40893048).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04122313572D          

 40 45  0  0  0  0            999 V2000
   -0.3765   -2.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.2400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0527    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.1953    0.0000 Fe  0  7  0  0  0  0  0  0  0  0  0  0
    2.0124   -0.2400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -2.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    1.5301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9392    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    2.4276    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  2  0  0  0  0
 28 37  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  CHG  4   4   1  14  -3  15   1  28   1
M  END


  Mrv2104 04122313572D          

 40 45  0  0  0  0            999 V2000
   -0.3765   -2.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.2400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0527    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.1953    0.0000 Fe  0  7  0  0  0  0  0  0  0  0  0  0
    2.0124   -0.2400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -2.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    1.5301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9392    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    2.4276    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  2  0  0  0  0
 28 37  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  CHG  4   4   1  14  -3  15   1  28   1
M  END
> <DATABASE_ID>
NP0351640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1=C[N+]2=C(C=C1)C(=O)O[Fe-3]2123OC(=O)C4=[N+]1C=C(CCCC)C=C4.CCCCC1=C[N+]2=C(C=C1)C(=O)O3

> <INCHI_IDENTIFIER>
InChI=1S/3C10H13NO2.Fe/c3*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h3*5-7H,2-4H2,1H3,(H,12,13);/q;;;+3/p-3

> <INCHI_KEY>
SRXCTRVVQOHILP-UHFFFAOYSA-K

> <FORMULA>
C30H36FeN3O6

> <MOLECULAR_WEIGHT>
590.478

> <EXACT_MASS>
590.195347

$$$$

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      -0.703  -4.417   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.542  -2.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.686  -1.855   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.060  -0.448   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0      -1.965   0.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.497   0.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.123  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.218  -2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.402   1.883   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.933   1.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.839   2.968   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.370   2.807   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.792  -2.115   0.000  0.00  0.00           O+0
HETATM   14 Fe   UNK     0       1.348   0.364   0.000  0.00  0.00          Fe-3
HETATM   15  N   UNK     0       3.756  -0.448   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0       4.383  -1.855   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.914  -2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.820  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.193   0.637   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.098   1.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.630   1.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.256   0.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.351  -0.931   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.662   0.798   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.905  -2.115   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.238  -2.885   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.399  -4.417   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       0.848   2.856   0.000  0.00  0.00           N+1
HETATM   29  C   UNK     0       1.753   4.102   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.127   5.509   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.405   5.670   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.310   4.424   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.842   4.585   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.747   3.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.120   1.932   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.589   1.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.684   3.017   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.218   2.086   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.218   3.626   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.464   4.531   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13    4   15   25                                             
CONECT   14   28   38                                   
CONECT   15   14   16   24                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   19   15                                                       
CONECT   25   14   26                                                       
CONECT   26   25   16   27                                                  
CONECT   27   26                                                            
CONECT   28   14   29   37                                                  
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   32   28                                                       
CONECT   38   14   39                                                       
CONECT   39   38   29   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆FeN₃O₆

Average Mass

590.4780 Da

Monoisotopic Mass

590.19535 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC1=C[N+]2=C(C=C1)C(=O)O[Fe-3]2123OC(=O)C4=[N+]1C=C(CCCC)C=C4.CCCCC1=C[N+]2=C(C=C1)C(=O)O3

InChI Identifier

InChI=1S/3C10H13NO2.Fe/c3*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h3*5-7H,2-4H2,1H3,(H,12,13);/q;;;+3/p-3

InChI Key

SRXCTRVVQOHILP-UHFFFAOYSA-K

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 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 Iron complex of fusaric acid (NP0351640)

MOL for NP0351640 (Iron complex of fusaric acid)

3D MOL for NP0351640 (Iron complex of fusaric acid)

3D SDF for NP0351640 (Iron complex of fusaric acid)

3D-SDF for NP0351640 (Iron complex of fusaric acid)

PDB for NP0351640 (Iron complex of fusaric acid)

3D PDB for NP0351640 (Iron complex of fusaric acid)

SMILES for NP0351640 (Iron complex of fusaric acid)

INCHI for NP0351640 (Iron complex of fusaric acid)

Structure for NP0351640 (Iron complex of fusaric acid)

3D Structure for NP0351640 (Iron complex of fusaric acid)