NP-MRD: Showing NP-Card for Dinemasporin A1 (NP0351893)

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Record Information

Version

2.0

Created at

2025-11-17 10:45:33 UTC

Updated at

2026-04-02 03:41:05 UTC

NP-MRD ID

NP0351893

Natural Product DOI

https://doi.org/10.57994/4963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dinemasporin A1

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242303582D          

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M  END


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  5 69  1  0  0  0  0
 59 69  1  0  0  0  0
 69 70  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCCCCCC)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C45H80N12O12/c1-9-10-11-12-13-14-16-28-40(64)51-29(17-15-18-46)39(63)50-25(6)37(61)49-26(7)38(62)53-32(21-34(47)59)42(66)55-33(22-35(48)60)43(67)54-31(20-24(4)5)44(68)57-36(27(8)58)45(69)56-30(19-23(2)3)41(65)52-28/h23-33,36,58H,9-22,46H2,1-8H3,(H2,47,59)(H2,48,60)(H,49,61)(H,50,63)(H,51,64)(H,52,65)(H,53,62)(H,54,67)(H,55,66)(H,56,69)(H,57,68)/t25-,26-,27+,28+,29-,30+,31+,32-,33+,36-/m0/s1

> <INCHI_KEY>
FJNXUFPLCPVIQE-LTDUHVOCSA-N

> <FORMULA>
C45H80N12O12

> <MOLECULAR_WEIGHT>
981.207

> <EXACT_MASS>
980.601866064

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  N   UNK     0      -1.894  -9.639   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.421  -8.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.431  -7.012   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.958  -5.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.474  -5.297   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.001  -3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.474   0.677   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.464   1.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.938   3.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.421   3.571   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.894   5.019   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.431   2.392   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -5.981   1.589   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -6.508   3.037   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.024   3.304   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.551   4.751   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.067   5.019   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.561   5.931   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -9.541   3.571   0.000  0.00  0.00           H+0
HETATM   31  N   UNK     0      -9.014   2.124   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0     -10.348   2.894   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.681   2.124   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.015   2.894   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.015   4.434   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.349   5.204   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.681   5.204   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -11.681   0.584   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -13.198   0.317   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.725  -1.130   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.241  -1.398   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.231  -0.218   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -17.748  -0.485   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0     -15.704   1.229   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0     -12.735  -2.310   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0     -13.725  -3.490   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.198  -4.937   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.188  -6.117   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.704  -5.849   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0     -16.694  -7.029   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0     -16.231  -4.402   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0     -11.681  -5.204   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0     -11.681  -6.744   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.348  -7.514   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.348  -9.054   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      -9.014  -6.744   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      -8.024  -7.924   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.508  -7.657   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      -5.981  -6.209   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      -5.518  -8.836   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -8.551  -9.371   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -13.015  -7.514   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -15.241  -3.222   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -14.188   1.497   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -10.348   4.434   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.518   4.216   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.958   0.945   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -4.464  -6.477   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.938  -7.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   69                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   68                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19   67                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   66                                                  
CONECT   26   25   27   30   31                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   65                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   64                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46                                                       
CONECT   46   45   47   63                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   53                                                       
CONECT   53   52   54   62                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   69                                                       
CONECT   60   58                                                            
CONECT   61   57                                                            
CONECT   62   53                                                            
CONECT   63   46                                                            
CONECT   64   39                                                            
CONECT   65   32                                                            
CONECT   66   25                                                            
CONECT   67   18                                                            
CONECT   68    7                                                            
CONECT   69    5   59   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₈₀N₁₂O₁₂

Average Mass

981.2070 Da

Monoisotopic Mass

980.60187 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCCCCCC)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)O

InChI Identifier

InChI=1S/C45H80N12O12/c1-9-10-11-12-13-14-16-28-40(64)51-29(17-15-18-46)39(63)50-25(6)37(61)49-26(7)38(62)53-32(21-34(47)59)42(66)55-33(22-35(48)60)43(67)54-31(20-24(4)5)44(68)57-36(27(8)58)45(69)56-30(19-23(2)3)41(65)52-28/h23-33,36,58H,9-22,46H2,1-8H3,(H2,47,59)(H2,48,60)(H,49,61)(H,50,63)(H,51,64)(H,52,65)(H,53,62)(H,54,67)(H,55,66)(H,56,69)(H,57,68)/t25-,26-,27+,28+,29-,30+,31+,32-,33+,36-/m0/s1

InChI Key

FJNXUFPLCPVIQE-LTDUHVOCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	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, 125.0, CD₃OD, simulated)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, C2D6OS, simulated)	[email protected]	The United Graduate School of Agricultural Sciences, Iwate University	Kosei Kirisawa	2025-11-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Dinemasporium parastrigosum KT 4144		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 Dinemasporin A1 (NP0351893)

MOL for NP0351893 (Dinemasporin A1)

3D MOL for NP0351893 (Dinemasporin A1)

3D SDF for NP0351893 (Dinemasporin A1)

3D-SDF for NP0351893 (Dinemasporin A1)

PDB for NP0351893 (Dinemasporin A1)

3D PDB for NP0351893 (Dinemasporin A1)

SMILES for NP0351893 (Dinemasporin A1)

INCHI for NP0351893 (Dinemasporin A1)

Structure for NP0351893 (Dinemasporin A1)

3D Structure for NP0351893 (Dinemasporin A1)