NP-MRD: Showing NP-Card for Ethylfusaric acid A (NP0351973)

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Record Information

Version

2.0

Created at

2025-12-08 07:45:18 UTC

Updated at

2026-01-04 03:35:05 UTC

NP-MRD ID

NP0351973

Natural Product DOI

https://doi.org/10.57994/5046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ethylfusaric acid A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01062305042D          

 24 25  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  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
 13 16  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  1  0  0  0
 12 21  2  0  0  0  0
  9 22  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=C[C@@H](O)[C@@H](O)[C@@H](OC(=O)C2=CC=C(CCC=C)C=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO6/c1-2-3-4-10-5-6-12(18-8-10)17(23)24-16-14(21)11(9-19)7-13(20)15(16)22/h2,5-8,13,15-16,19-20,22H,1,3-4,9H2/t13-,15-,16+/m1/s1

> <INCHI_KEY>
MSHBYSLGUHVAII-BMFZPTHFSA-N

> <FORMULA>
C17H19NO6

> <MOLECULAR_WEIGHT>
333.34

> <EXACT_MASS>
333.121237336

$$$$

HEADER    PROTEIN                                 06-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JAN-23         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19                                                            
CONECT   21   12                                                            
CONECT   22    9                                                            
CONECT   23    8   24                                                       
CONECT   24   23    5                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₉NO₆

Average Mass

333.3400 Da

Monoisotopic Mass

333.12124 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC1=C[C@@H](O)[C@@H](O)[C@@H](OC(=O)C2=CC=C(CCC=C)C=N2)C1=O

InChI Identifier

InChI=1S/C17H19NO6/c1-2-3-4-10-5-6-12(18-8-10)17(23)24-16-14(21)11(9-19)7-13(20)15(16)22/h2,5-8,13,15-16,19-20,22H,1,3-4,9H2/t13-,15-,16+/m1/s1

InChI Key

MSHBYSLGUHVAII-BMFZPTHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	202221059@mail.sdu.edu.cn	Shandong University, China	Liuhai Chen	2025-12-08	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	202221059@mail.sdu.edu.cn	Shandong University, China	Liuhai Chen	2025-12-08	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	202221059@mail.sdu.edu.cn	Shandong University, China	Liuhai Chen	2025-12-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	202221059@mail.sdu.edu.cn	Shandong University, China	Liuhai Chen	2025-12-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	202221059@mail.sdu.edu.cn	Shandong University, China	Liuhai Chen	2025-12-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	202221059@mail.sdu.edu.cn	Shandong University, China	Liuhai Chen	2025-12-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	202221059@mail.sdu.edu.cn	Shandong University, China	Liuhai Chen	2025-12-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	202221059@mail.sdu.edu.cn	Shandong University, China	Liuhai Chen	2025-12-08	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150.0, CD₃OD, simulated)	202221059@mail.sdu.edu.cn	Shandong University, China	Liuhai Chen	2025-12-08	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Epicoccum sorghinum		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 Ethylfusaric acid A (NP0351973)

MOL for NP0351973 (Ethylfusaric acid A)

3D MOL for NP0351973 (Ethylfusaric acid A)

3D SDF for NP0351973 (Ethylfusaric acid A)

3D-SDF for NP0351973 (Ethylfusaric acid A)

PDB for NP0351973 (Ethylfusaric acid A)

3D PDB for NP0351973 (Ethylfusaric acid A)

SMILES for NP0351973 (Ethylfusaric acid A)

INCHI for NP0351973 (Ethylfusaric acid A)

Structure for NP0351973 (Ethylfusaric acid A)

3D Structure for NP0351973 (Ethylfusaric acid A)