NP-MRD: Showing NP-Card for Trichoharzchalasin A (NP0351584)

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Record Information

Version

2.0

Created at

2025-09-25 08:45:22 UTC

Updated at

2025-09-25 12:00:49 UTC

NP-MRD ID

NP0351584

Natural Product DOI

https://doi.org/10.57994/4631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichoharzchalasin A

Description

Trichoharzchalasin A was first documented in 2025 (PMID: 40984009).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04012301572D          

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M  END


  Mrv2104 04012301572D          

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M  END
> <DATABASE_ID>
NP0351584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11[C@H](OC(C)=O)\C=C\[C@](C)(O)C[C@@H](C)C\C=C\[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C36H49NO10/c1-19-10-9-13-24-32(47-33-31(42)30(41)29(40)26(18-38)46-33)21(3)20(2)28-25(16-23-11-7-6-8-12-23)37-34(43)36(24,28)27(45-22(4)39)14-15-35(5,44)17-19/h6-9,11-15,19-20,24-33,38,40-42,44H,3,10,16-18H2,1-2,4-5H3,(H,37,43)/b13-9+,15-14+/t19-,20+,24-,25-,26+,27+,28-,29+,30-,31+,32+,33-,35-,36+/m0/s1

> <INCHI_KEY>
DXXBAOLHFSNSNA-XGWZWEDSSA-N

> <FORMULA>
C36H49NO10

> <MOLECULAR_WEIGHT>
655.785

> <EXACT_MASS>
655.335646782

$$$$

HEADER    PROTEIN                                 01-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-APR-23         0                                  
HETATM    1  C   UNK     0       1.796  -9.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.090  -7.625   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.547  -7.125   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.708  -8.136   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.414  -9.647   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.957 -10.148   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.662 -11.659   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.206 -12.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.044 -11.149   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.824 -12.670   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.529 -14.182   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.280 -12.170   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.442 -13.181   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.575 -10.658   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.032 -10.158   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.842  -5.613   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       4.137  -4.102   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       2.680  -4.602   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.224  -5.103   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       2.385  -6.114   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       0.929  -6.614   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.528  -7.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.171  -3.186   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.792  -2.105   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.054  -0.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.870   0.398   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.499  -0.055   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.543  -2.474   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.291  -1.128   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.802  -1.423   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.938   0.111   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.342  -1.397   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.989  -2.951   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.211  -4.112   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.678  -3.643   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.916  -5.623   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.460  -6.124   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.298  -5.113   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.654  -3.062   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.182  -2.611   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.298  -3.872   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.242  -3.898   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.034  -2.577   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.574  -2.603   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.366  -1.283   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.619   0.064   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.079   0.090   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.287  -1.231   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.885  -2.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    3   17   18   38                                             
CONECT   17   16                                                            
CONECT   18   16   19   23   39                                             
CONECT   19   18   20   21   41                                             
CONECT   20   19                                                            
CONECT   21   19    2   22                                                  
CONECT   22   21                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   16                                                       
CONECT   39   18   40   49                                                  
CONECT   40   39   41                                                       
CONECT   41   40   19   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   39                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₉NO₁₀

Average Mass

655.7850 Da

Monoisotopic Mass

655.33565 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11[C@H](OC(C)=O)\C=C\[C@](C)(O)C[C@@H](C)C\C=C\[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)[C@H]2C

InChI Identifier

InChI=1S/C36H49NO10/c1-19-10-9-13-24-32(47-33-31(42)30(41)29(40)26(18-38)46-33)21(3)20(2)28-25(16-23-11-7-6-8-12-23)37-34(43)36(24,28)27(45-22(4)39)14-15-35(5,44)17-19/h6-9,11-15,19-20,24-33,38,40-42,44H,3,10,16-18H2,1-2,4-5H3,(H,37,43)/b13-9+,15-14+/t19-,20+,24-,25-,26+,27+,28-,29+,30-,31+,32+,33-,35-,36+/m0/s1

InChI Key

DXXBAOLHFSNSNA-XGWZWEDSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-09-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-09-25	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-09-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-09-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-09-25	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-09-25	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-09-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma harzianum MLJ-4		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 Trichoharzchalasin A (NP0351584)

MOL for NP0351584 (Trichoharzchalasin A)

3D MOL for NP0351584 (Trichoharzchalasin A)

3D SDF for NP0351584 (Trichoharzchalasin A)

3D-SDF for NP0351584 (Trichoharzchalasin A)

PDB for NP0351584 (Trichoharzchalasin A)

3D PDB for NP0351584 (Trichoharzchalasin A)

SMILES for NP0351584 (Trichoharzchalasin A)

INCHI for NP0351584 (Trichoharzchalasin A)

Structure for NP0351584 (Trichoharzchalasin A)

3D Structure for NP0351584 (Trichoharzchalasin A)