NP-MRD: Showing NP-Card for Trichoharzchalasin C (NP0351586)

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Record Information

Version

2.0

Created at

2025-09-25 08:46:54 UTC

Updated at

2025-09-25 12:00:50 UTC

NP-MRD ID

NP0351586

Natural Product DOI

https://doi.org/10.57994/4633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichoharzchalasin C

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04012301582D          

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M  END


  Mrv2104 04012301582D          

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M  END
> <DATABASE_ID>
NP0351586

> <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](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=C)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C38H51NO11/c1-20-11-10-14-26-34(50-35-33(44)32(43)31(42)28(49-35)19-47-23(4)40)22(3)21(2)30-27(17-25-12-8-7-9-13-25)39-36(45)38(26,30)29(48-24(5)41)15-16-37(6,46)18-20/h7-10,12-16,20-21,26-35,42-44,46H,3,11,17-19H2,1-2,4-6H3,(H,39,45)/b14-10+,16-15+/t20-,21+,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,37-,38+/m0/s1

> <INCHI_KEY>
SNHPEGNNVPDDKE-YSJYOGOGSA-N

> <FORMULA>
C38H51NO11

> <MOLECULAR_WEIGHT>
697.822

> <EXACT_MASS>
697.346211466

$$$$

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      -1.412 -11.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.574 -10.638   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.707 -13.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.824 -12.670   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.529 -14.182   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.280 -12.170   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.442 -13.181   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.575 -10.658   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.032 -10.158   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.842  -5.613   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       4.137  -4.102   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       2.680  -4.602   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.224  -5.103   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       2.385  -6.114   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       0.929  -6.614   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.528  -7.114   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.171  -3.186   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.792  -2.105   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.054  -0.587   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.870   0.398   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.499  -0.055   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.543  -2.474   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.291  -1.128   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.802  -1.423   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.342  -1.397   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.938   0.111   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.989  -2.951   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.211  -4.112   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.678  -3.643   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.916  -5.623   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.460  -6.124   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.298  -5.113   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.654  -3.062   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.182  -2.611   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.298  -3.872   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.242  -3.898   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.034  -2.577   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.574  -2.603   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.366  -1.283   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.619   0.064   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.079   0.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.287  -1.231   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.885  -2.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    5   18                                                  
CONECT   18   17                                                            
CONECT   19    3   20   21   41                                             
CONECT   20   19                                                            
CONECT   21   19   22   26   42                                             
CONECT   22   21   23   24   44                                             
CONECT   23   22                                                            
CONECT   24   22    2   25                                                  
CONECT   25   24                                                            
CONECT   26   21   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   19                                                       
CONECT   42   21   43   52                                                  
CONECT   43   42   44                                                       
CONECT   44   43   22   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   42                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₁NO₁₁

Average Mass

697.8220 Da

Monoisotopic Mass

697.34621 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](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=C)[C@H]2C

InChI Identifier

InChI=1S/C38H51NO11/c1-20-11-10-14-26-34(50-35-33(44)32(43)31(42)28(49-35)19-47-23(4)40)22(3)21(2)30-27(17-25-12-8-7-9-13-25)39-36(45)38(26,30)29(48-24(5)41)15-16-37(6,46)18-20/h7-10,12-16,20-21,26-35,42-44,46H,3,11,17-19H2,1-2,4-6H3,(H,39,45)/b14-10+,16-15+/t20-,21+,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,37-,38+/m0/s1

InChI Key

SNHPEGNNVPDDKE-YSJYOGOGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY 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
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
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-09-25	View Spectrum
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
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
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
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 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 C (NP0351586)

MOL for NP0351586 (Trichoharzchalasin C)

3D MOL for NP0351586 (Trichoharzchalasin C)

3D SDF for NP0351586 (Trichoharzchalasin C)

3D-SDF for NP0351586 (Trichoharzchalasin C)

PDB for NP0351586 (Trichoharzchalasin C)

3D PDB for NP0351586 (Trichoharzchalasin C)

SMILES for NP0351586 (Trichoharzchalasin C)

INCHI for NP0351586 (Trichoharzchalasin C)

Structure for NP0351586 (Trichoharzchalasin C)

3D Structure for NP0351586 (Trichoharzchalasin C)